Computational Modelling — Dirac-cone induced metallic conductivity in Cu3(HHTP)2: high-quality MOF thin films fabricated via ML-driven robotic synthesis

4 measurement groups · 8 results

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

Co3(HHTP)2 2D computational model · Model

Fully relaxed 2D Co3(HHTP)2 model

Atmosphere: in silico
Geometry: 2D model
Context: model system
Measurement source: p008 / SI page 8 · Band Structure Calculations · Figure 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co3(HHTP)2 calculated band structure	fully relaxed 2D high-spin band structure calculated; no numeric transport reported	—	—	Caption Qualitative	p008 / SI page 8 · Band Structure Calculations · Figure 9

Cu3(HHTP)2 monolayer computational model · Model

Plane-wave cutoff 520 eV; k-point mesh 2x2x7 for periodic Cu3(HHTP)2; forces <0.01 eV/A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu3(HHTP)2 bulk Dirac-cone remnants	ABAB stacking distorts the monolayer band structure but Dirac-cone remnants and low effective carrier mass remain	—	—	Text Qualitative	p004 / 6192 · Results · Fig. 3
Cu3(HHTP)2 monolayer Dirac cone shift above Fermi energy	about 0.1 eV above EF	—	about	Text Approximate	p004 / 6192 · Results · Fig. 3
Cu3(HHTP)2 monolayer Dirac cone	Dirac cone clearly visible at the K point	—	—	Text Qualitative	p004 / 6192 · Results · Fig. 3

Ni3(HHTP)2 2D computational model · Model

Fully relaxed 2D Ni3(HHTP)2 model

Atmosphere: in silico
Geometry: 2D model
Context: model system
Measurement source: p008 / SI page 8 · Band Structure Calculations · Figure 8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni3(HHTP)2 calculated band structure	fully relaxed 2D high-spin band structure calculated; no numeric transport reported	—	—	Caption Qualitative	p008 / SI page 8 · Band Structure Calculations · Figure 8

Cu3(HHTP)2 monolayer computational model · Model

Gas-phase saturated fragments; Gaussian broadening FWHM 20 nm, 2 nm step width

Atmosphere: in silico
Geometry: monolayer, parallel double-layer, sliding double-layer fragments with 0-3 SBUs
Context: model system
Measurement source: p002 / SI page 2 · Computational details · Figures 1-5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Effect of increased SBU coordination on visible absorption	more absorption bands appear with increased coordination, making samples darker	—	—	Text Qualitative	p005 / SI page 5 · Analysis of UV-vis absorption · Figure 3
HHTP fragment absorption without bonded SBUs	absorption bands below 300 nm; no visible-region peaks	—	below	Text Range	p003 / SI page 3 · Analysis of UV-vis absorption · Figure 1
Metal-linker charge-transfer absorption band	new absorption band between 500-600 nm; peak around 580 nm	—	around	Text Approximate	p003-p004 / SI pages 3-4 · Analysis of UV-vis absorption · Figure 2