Computational Modelling — First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors

54 measurement groups · 121 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT adsorption geometry and adsorption energy

Density functional theory

CO-adsorbed CoDT nanosheet model · Model

Optimised CO adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.718 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.159 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.32 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	1.31 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

NO-adsorbed CoDT nanosheet model · Model

Optimised NO adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	144.3 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.715 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.176 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.488 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	1.33 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

O2-adsorbed CoDT nanosheet model · Model

Optimised O2 adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	121.4 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.924 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.266 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.305 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.24 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

CO-adsorbed FeDT nanosheet model · Model

Optimised CO adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.734 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.163 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.266 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	1.51 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

NO-adsorbed FeDT nanosheet model · Model

Optimised NO adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.622 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.174 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.505 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	2.09 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

O2-adsorbed FeDT nanosheet model · Model

Optimised O2 adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	126.9 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.849 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.27 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.446 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.43 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

CO-adsorbed NiDT nanosheet model · Model

Optimised CO adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
CO adsorption barrier for NiDT	0.17 eV	—	—	Text Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 2
metal-adsorbate distance dM-X	1.823 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.152 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.404 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.09 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

NO-adsorbed NiDT nanosheet model · Model

Optimised NO adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	125.6 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	1.911 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.169 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.349 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.47 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

O2-adsorbed NiDT nanosheet model · Model

Optimised O2 adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	119.9 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	3.197 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.239 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.07 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

CO-adsorbed PdDT nanosheet model · Model

Optimised CO adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
CO adsorption barrier for PdDT	0.32 eV	—	—	Text Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 2
metal-adsorbate distance dM-X	3.684 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.143 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.06 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

NO-adsorbed PdDT nanosheet model · Model

Optimised NO adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	119.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	2.268 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.166 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.171 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.35 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

O2-adsorbed PdDT nanosheet model · Model

Optimised O2 adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	119.9 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	3.329 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.234 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.07 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

CO-adsorbed PtDT nanosheet model · Model

Optimised CO adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	180.0 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
CO adsorption barrier for PtDT	0.56 eV	—	—	Text Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Fig. 2
metal-adsorbate distance dM-X	3.806 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.143 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.05 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

NO-adsorbed PtDT nanosheet model · Model

Optimised NO adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	119.2 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	2.144 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.17 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0.25 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.37 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT adsorption geometry and adsorption energy

Density functional theory

O2-adsorbed PtDT nanosheet model · Model

Optimised O2 adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-X-O angle	119.4 deg	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal-adsorbate distance dM-X	3.479 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorbate bond length dX-O	1.234 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
metal displacement Delta d	0 Angstrom	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1
adsorption energy per gas molecule Eads	0.07 eV	—	—	Table Exact Reported	p004 · Results and discussion, Geometric properties and adsorption mechanisms · Table 1

DFT band structure and PDOS

Density functional theory

CO-adsorbed CoDT nanosheet model · Model

CO-adsorbed CoDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 6b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoDT(CO) shifted Dirac cone	-0.14 eV	—	—	Text Rounded Reported	p007 · Electronic properties · Fig. 6
CoDT down-spin Dirac cone before CO adsorption	0.97 eV	—	—	Text Rounded Reported	p007 · Electronic properties · Fig. 6
CoDT up-spin Dirac cone before CO adsorption	0.61 eV	—	—	Text Rounded Reported	p007 · Electronic properties · Fig. 6
CoDT(CO) additional kagome-band energy	around 0.75 eV	—	—	Text Approximate	p007 · Electronic properties · Fig. 6
CoDT(CO) electronic state	semiconducting-to-metallic transition	—	—	Text Qualitative	p007-p009 · Electronic properties · Fig. 6b

DFT band structure

Density functional theory

free-standing CoDT nanosheet model · Model

Free-standing 2D MDT band structure along high-symmetry directions.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p007 · Electronic properties · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT band structure and PDOS

Density functional theory

NO-adsorbed CoDT nanosheet model · Model

NO-adsorbed CoDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 7b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT band structure and PDOS

Density functional theory

O2-adsorbed CoDT nanosheet model · Model

O2-adsorbed CoDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 8c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CoDT(O2) electronic state	half-metallic	—	—	Text Qualitative	p007-p009 · Electronic properties · Fig. 8c
CoDT(O2) up-spin band gap	0.22 eV	—	—	Text Exact Reported	p008 · Electronic properties · Fig. 7/Fig. 8

DFT band structure and PDOS

Density functional theory

CO-adsorbed FeDT nanosheet model · Model

CO-adsorbed FeDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 6a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FeDT(CO) band gap	0.28 eV	—	—	Text Exact Reported	p006 · Electronic properties · Fig. 6a
FeDT(CO) additional kagome-band energy	around 1.75 eV	—	—	Text Approximate	p007 · Electronic properties · Fig. 6

DFT band structure

Density functional theory

free-standing FeDT nanosheet model · Model

Free-standing 2D MDT band structure along high-symmetry directions.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p007 · Electronic properties · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
free-standing MDT indirect band-gap range	0.07-0.21 eV	—	—	Text Range	p006 · Electronic properties · Fig. 5

DFT band structure and PDOS

Density functional theory

NO-adsorbed FeDT nanosheet model · Model

NO-adsorbed FeDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 7a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FeDT(NO) Dirac point after NO adsorption	-0.15 eV	—	—	Text Exact Reported	p008 · Electronic properties · Fig. 7/Fig. 8

DFT band structure and PDOS

Density functional theory

O2-adsorbed FeDT nanosheet model · Model

O2-adsorbed FeDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 8a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FeDT(O2) electronic state	half-metallic	—	—	Text Qualitative	p007-p009 · Electronic properties · Fig. 8a
FeDT(O2) up-spin band gap	0.49 eV	—	—	Text Exact Reported	p008 · Electronic properties · Fig. 7/Fig. 8

DFT band structure and PDOS

Density functional theory

CO-adsorbed NiDT nanosheet model · Model

CO-adsorbed NiDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 6c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
NiDT(CO) shifted Dirac cone	-0.46 eV	—	—	Text Rounded Reported	p007 · Electronic properties · Fig. 6
NiDT Dirac cone before CO adsorption	0.49 eV	—	—	Text Rounded Reported	p007 · Electronic properties · Fig. 6
NiDT(CO) additional kagome-band energy	around 0.15 eV	—	—	Text Approximate	p007 · Electronic properties · Fig. 6
NiDT(CO) electronic state	semiconducting-to-metallic transition	—	—	Text Qualitative	p007-p009 · Electronic properties · Fig. 6c

DFT band structure

Density functional theory

free-standing NiDT nanosheet model · Model

Free-standing 2D MDT band structure along high-symmetry directions.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p007 · Electronic properties · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT band structure and PDOS

Density functional theory

NO-adsorbed NiDT nanosheet model · Model

NO-adsorbed NiDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 7c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
NiDT(NO) Dirac point after NO adsorption	-0.11 eV	—	—	Text Exact Reported	p008 · Electronic properties · Fig. 7/Fig. 8

DFT band structure

Density functional theory

free-standing PdDT nanosheet model · Model

Free-standing 2D MDT band structure along high-symmetry directions.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p007 · Electronic properties · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PdDT direct band gap at Gamma	0.15 eV	—	—	Text Exact Reported	p006 · Electronic properties · Fig. 5

DFT band structure and PDOS

Density functional theory

NO-adsorbed PdDT nanosheet model · Model

NO-adsorbed PdDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 7d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
NO-adsorbed MDT electronic state	all studied NO-adsorbed systems metallic	—	—	Text Qualitative	p007-p009 · Electronic properties · Fig. 7

DFT band structure

Density functional theory

free-standing PtDT nanosheet model · Model

Free-standing 2D MDT band structure along high-symmetry directions.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p007 · Electronic properties · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT band structure and PDOS

Density functional theory

NO-adsorbed PtDT nanosheet model · Model

NO-adsorbed PtDT band structure

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p007-p009 · Electronic properties · Fig. 7e

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

VASP DFT geometry optimisation, self-consistent electronic structure, band structure, and DOS; PBE-GGA with DFT-D3 dispersion

Density functional theory

free-standing FeDT nanosheet model · Model

Plane-wave cutoff 500 eV; 7 x 7 x 1 Monkhorst-Pack mesh for optimisation/SCF/bands; 16 x 16 x 1 mesh for DOS; total-energy convergence <1e-5 eV; force <0.02 eV/Angstrom; about 15 Angstrom vacuum; spin polarisation included.

Atmosphere: vacuum slab model
Geometry: 2D periodic slab
Context: Computational setup applies to all free-standing and gas-adsorbed MDT nanosheet models.
Measurement source: p003 · Computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

spin-polarised DFT magnetic moment

Density functional theory

CO-adsorbed CoDT nanosheet model · Model

Magnetic moment per unit cell for CO-adsorbed CoDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

free-standing CoDT nanosheet model · Model

Magnetic moment per unit cell for free-standing CoDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	3 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

NO-adsorbed CoDT nanosheet model · Model

Magnetic moment per unit cell for NO-adsorbed CoDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	2.1 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

O2-adsorbed CoDT nanosheet model · Model

Magnetic moment per unit cell for O2-adsorbed CoDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	3 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

CO-adsorbed FeDT nanosheet model · Model

Magnetic moment per unit cell for CO-adsorbed FeDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

free-standing FeDT nanosheet model · Model

Magnetic moment per unit cell for free-standing FeDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	6 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

NO-adsorbed FeDT nanosheet model · Model

Magnetic moment per unit cell for NO-adsorbed FeDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

O2-adsorbed FeDT nanosheet model · Model

Magnetic moment per unit cell for O2-adsorbed FeDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

CO-adsorbed NiDT nanosheet model · Model

Magnetic moment per unit cell for CO-adsorbed NiDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

free-standing NiDT nanosheet model · Model

Magnetic moment per unit cell for free-standing NiDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

NO-adsorbed NiDT nanosheet model · Model

Magnetic moment per unit cell for NO-adsorbed NiDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

O2-adsorbed NiDT nanosheet model · Model

Magnetic moment per unit cell for O2-adsorbed NiDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	6 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

CO-adsorbed PdDT nanosheet model · Model

Magnetic moment per unit cell for CO-adsorbed PdDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

free-standing PdDT nanosheet model · Model

Magnetic moment per unit cell for free-standing PdDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

NO-adsorbed PdDT nanosheet model · Model

Magnetic moment per unit cell for NO-adsorbed PdDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	1 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

O2-adsorbed PdDT nanosheet model · Model

Magnetic moment per unit cell for O2-adsorbed PdDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	6 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

CO-adsorbed PtDT nanosheet model · Model

Magnetic moment per unit cell for CO-adsorbed PtDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

free-standing PtDT nanosheet model · Model

Magnetic moment per unit cell for free-standing PtDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic nanosheet
Context: pristine model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	0 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

NO-adsorbed PtDT nanosheet model · Model

Magnetic moment per unit cell for NO-adsorbed PtDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	1 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

spin-polarised DFT magnetic moment

Density functional theory

O2-adsorbed PtDT nanosheet model · Model

Magnetic moment per unit cell for O2-adsorbed PtDT.

Atmosphere: vacuum slab model
Geometry: 2D periodic adsorption model
Context: guest-loaded model
Measurement source: p006 · Magnetic configurations · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
magnetic moment per unit cell	6 mu_B per unit cell	—	—	Table Exact Reported	p006 · Magnetic configurations · Table 2

DFT+U band-structure comparison from SI figure

Density functional theory

NO-adsorbed FeDT nanosheet model · Model

SI graphical comparison; no tabulated numerical data in extracted SI text.

Atmosphere: vacuum model
Geometry: 2D periodic nanosheet
Context: model systems
Measurement source: p003 · Supplementary Information · Fig. S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FeDT and FeDT(NO) DFT+U band-structure comparison shown	shown graphically; not digitised	—	—	Visual Estimate Qualitative	p003 · Supplementary Information · Fig. S4

DFT+U band-structure comparison from SI figure

Density functional theory

NO-adsorbed PdDT nanosheet model · Model

SI graphical comparison; no tabulated numerical data in extracted SI text.

Atmosphere: vacuum model
Geometry: 2D periodic nanosheet
Context: model systems
Measurement source: p003 · Supplementary Information · Fig. S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PdDT and PdDT(NO) DFT+U band-structure comparison shown	shown graphically; not digitised	—	—	Visual Estimate Qualitative	p003 · Supplementary Information · Fig. S5

DFT+U band-structure comparison from SI figure

Density functional theory

NO-adsorbed PtDT nanosheet model · Model

SI graphical comparison; no tabulated numerical data in extracted SI text.

Atmosphere: vacuum model
Geometry: 2D periodic nanosheet
Context: model systems
Measurement source: p004 · Supplementary Information · Fig. S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PtDT and PtDT(NO) DFT+U band-structure comparison shown	shown graphically; not digitised	—	—	Visual Estimate Qualitative	p004 · Supplementary Information · Fig. S6