Computational Modelling — Superior Charge Transport in Ni-Diamine Conductive MOFs

6 measurement groups · 13 results

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

DFT model of oxidised Cu3(HITT)2 · Model

Oxidised Cu3(HITT)2 modelled by removing one electron from pristine Cu3(HITT)2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
oxidised conduction band dispersion width	2.23 meV	—	—	Text Rounded Reported	20505 · Results and discussion · Figure S35
oxidised in-plane band gapMarked as a best value within this paper	1.0 eV	—	—	Text Rounded Reported	20505 · Results and discussion · Figure S35
oxidised valence band dispersion width	1.43 meV	—	—	Text Rounded Reported	20505 · Results and discussion · Figure S35

DFT model of pristine Cu3(HITT)2 · Model

VASP 5.4.1; PAW/PBE, DFT-D3, DFT+U for Cu (U=4.0 eV), HSE06 band structure.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
conduction band dispersion width	19.62 meV	—	—	Text Rounded Reported	20505 · Results and discussion · Figure S35
in-plane band gapMarked as a best value within this paper	0.16 eV	—	—	Text Rounded Reported	20504 · Results and discussion · Figure 4b
valence band dispersion width	35.32 meV	—	—	Text Rounded Reported	20505 · Results and discussion · Figure S35

DFT model of pristine Ni3(HITT)2 · Model

VASP 5.4.1; PAW/PBE, DFT-D3, HSE06 with 20% exact exchange; band path includes in-plane Gamma-M-K-Gamma and out-of-plane Gamma-A.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
in-plane electronic character	Dirac cone; semimetal behaviour	—	—	Text Qualitative	20504 · Results and discussion · Figure 4a
out-of-plane electronic character	Fermi level crosses a band in A-to-Gamma direction	—	—	Text Qualitative	20504 · Results and discussion · Figure 4a

HATP ligand model · Model

Molecular orbital energies calculated at B3LYP/def2-SVP; used to compare HATT with HHTT and HATP ligand designs.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HATP HOMO-LUMO gap	4.20 eV	—	—	Text Rounded Reported	20501 · Results and discussion · Figure S1
HATP LUMO energy	0.4068 eV	—	—	Figure Axis Rounded Reported	9 · Figure S1 · Figure S1

HATT ligand model · Model

Molecular orbital energies calculated at B3LYP/def2-SVP; used to compare HATT with HHTT and HATP ligand designs.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HATT HOMO-LUMO gap	3.39 eV	—	—	Text Rounded Reported	20501 · Results and discussion · Figure S1
HATT LUMO energy	-0.8215 eV	—	—	Figure Axis Rounded Reported	9 · Figure S1 · Figure S1

HHTT catechol analogue ligand model · Model

Molecular orbital energies calculated at B3LYP/def2-SVP; used to compare HATT with HHTT and HATP ligand designs.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HHTT HOMO-LUMO gap	3.43 eV	—	—	Text Rounded Reported	20501 · Results and discussion · Figure S1