Computational Modelling — Tunable electrical conductivity in metal-organic framework thin-film devices

Measurement evidence

Computational Modelling

Tunable electrical conductivity in metal-organic framework thin-film devices · Talin A.A., Centrone A., Ford A.C. et al. · Science · 2014 · 66-69

1 measurement group · 16 results

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

NWChem spin-unrestricted DFT (UB3LYP/TZVP), B3LYP/DZVP vibrational calculations, CDFT electronic coupling; VASP PBEsol PAW periodic calculations

Density functional theory

Computational guest@Cu3(BTC)2 cluster and periodic models · Model

Geometry optimisations of TCNQ, F4-TCNQ, H4-TCNQ and guest@Cu3(BTC)2 clusters; periodic TCNQ@Cu3(BTC)2 with fixed Cu3(BTC)2 framework and optimised TCNQ molecules

Atmosphere: in silico
Context: model systems supporting transport mechanism
Measurement source: 5 · Computational Methods · Figs. S5-S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNQ binding energy to Cu3(BTC)2	83.9 kJ/mol	—	—	Text Exact Reported	7 · Computational Methods · Fig. 3E
TCNQ bridging-complex binding energy with van der Waals correction	111 kJ/mol	—	—	Text Exact Reported	8 · Computational Methods
Energy preference for Cu-paddlewheel bridging conformation over pi-pi stacking	bridging conformation is lower in energy by 25 kJ/mol	—	—	Text Exact Reported	8 · Computational Methods · Fig. 3E
Electronic coupling HAB for F4-TCNQ@Cu3(BTC)2	1.03 eV	—	—	Text Exact Reported	5 · Computational Methods
Electronic coupling HAB for H4-TCNQ@Cu3(BTC)2	0.19 eV	—	—	Text Exact Reported	5 · Computational Methods
Electronic coupling HAB for TCNQ@Cu3(BTC)2Marked as a best value within this paper	2.32 eV	—	—	Text Exact Reported	5 · Computational Methods
Lowdin charge on TCNQ after charge transfer	+0.20 on TCNQ	—	—	Text Exact Reported	5 · Computational Methods
H2O@Cu3(BTC)2 model HOMO-LUMO gap	3.61 eV	—	—	Figure Axis Rounded Reported	6 · figure · Fig. S5; Fig. S6
H4-TCNQ molecule HOMO-LUMO gap	5.3 eV	—	—	Figure Axis Rounded Reported	6 · figure · Fig. S5
TCNQ@Cu3(BTC)2 model HOMO-LUMO gap	1.76 eV (704 nm)	—	—	Figure Axis Rounded Reported	6 · figure · Fig. S6
TCNQ@Cu3(BTC)2 model LUMO energy	-5.30 eV	—	—	Figure Axis Rounded Reported	6 · figure · Fig. S6
Predicted bound TCNQ C=N stretch mode	2317 cm^-1	—	—	Text Exact Reported	5 · Computational Methods · Fig. S7
Predicted bound TCNQ C=N stretch mode	2348 cm^-1	—	—	Text Exact Reported	5 · Computational Methods · Fig. S7
Predicted TCNQ C=N stretch	2317 cm^-1	—	—	Text Exact Reported	5 · Computational Methods · Fig. S7
2HAB/lambda for TCNQ@Cu3(BTC)2	2HAB/lambda = 1.21	—	—	Text Exact Reported	3 · main text
Average N(TCNQ)-Cu binding distance	2.3 Angstrom	—	—	Text Rounded Reported	7 · Computational Methods · Fig. 3E