Computational Modelling — Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal-organic frameworks

3 measurement groups · 9 results

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

DFT band structure and density of states using Quantum Espresso; PBE optimisation and HSE06 single-point calculation

Density functional theory

Cs-MOF 4 · Powder

Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.

Geometry: model based on single-crystal structure
Context: mixed experimental/computational paper; real synthesis routes retained for experimental samples
Measurement source: S3 · General Materials and Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
dominant band-edge orbital contributions	VBM/CBM mainly S-3p and C-2p orbitals of TTFTC, little/no metal contribution	—	—	Text Qualitative	13387 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated electronic band gap Eel	2.15 eV	—	—	Text Rounded Reported	13386 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated valence-band dispersion	ca. 0.07 eV	—	—	Text Approximate	13386 · Electronic band structures, band gaps, and density of states · Fig. 7

DFT band structure and density of states using Quantum Espresso; PBE optimisation and HSE06 single-point calculation

Density functional theory

K-MOF 2 · Powder

Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.

Geometry: model based on single-crystal structure
Context: mixed experimental/computational paper; real synthesis routes retained for experimental samples
Measurement source: S3 · General Materials and Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
dominant band-edge orbital contributions	VBM/CBM mainly S-3p and C-2p orbitals of TTFTC, little/no metal contribution	—	—	Text Qualitative	13387 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated electronic band gap Eel	2 eV	—	—	Text Rounded Reported	13386 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated valence-band dispersion	ca. 0.16 eV	—	—	Text Approximate	13386 · Electronic band structures, band gaps, and density of states · Fig. 7

DFT band structure and density of states using Quantum Espresso; PBE optimisation and HSE06 single-point calculation

Density functional theory

Na-MOF 1-ox · Powder

Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.

Geometry: model based on single-crystal structure
Context: mixed experimental/computational paper; real synthesis routes retained for experimental samples
Measurement source: S3 · General Materials and Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
dominant band-edge orbital contributions	VBM/CBM mainly S-3p and C-2p orbitals of TTFTC, little/no metal contribution	—	—	Text Qualitative	13387 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated electronic band gap EelMarked as a best value within this paper	1.67 eV	—	—	Text Rounded Reported	13386 · Electronic band structures, band gaps, and density of states · Fig. 7
calculated valence-band dispersionMarked as a best value within this paper	ca. 0.43 eV	—	—	Text Approximate	13386 · Electronic band structures, band gaps, and density of states · Fig. 7