cMOF Evidence Base
Computational Modelling — Charge-transfer interface of insulating metal-organic frameworks with metallic conduction

Measurement evidence

Computational Modelling

Charge-transfer interface of insulating metal-organic frameworks with metallic conduction · Sindhu P., Ananthram K.S., Jain A. et al. · Nature Communications · 2022 · 7665

2 measurement groups · 9 results

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

DFT(+U), VASP, PAW, PBE, HSE06 check, Bader charge analysis

Density functional theory

DFT Cu-TCNQ/Cu-BPyDC phase-I interface model · Model

U = 5 eV, J = 1 eV (Ueff = 4.0 eV); phase-I Cu-BPyDC bottom layer and Cu-TCNQ top layer; interface C236H200N48O64Cu16.

Geometry
Model slabs stacked along (001) crystal direction of Cu-BPyDC
Context
computational target interface
Measurement source
8 · Computational studies · Fig. 6; Supplementary Tables 1-3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Phase-I interface net charge density accumulation0.0026 e/A3——Text
Approximate		6 · Discussion · Supplementary Table 3
Charge percolation distance from interfaceabout 7 A——Text
Approximate		6 · Discussion · Fig. 6c
Phase-I interface total effective chargeMarked as a best value within this paper3.52 e per interfacial unit cell——SI Table
Exact Reported		21 · Supplementary Table 3 · Supplementary Table 3
Calculated Cu-BPyDC band gap2.7 eV——Text
Rounded Reported		5 · Discussion · Supplementary Fig. 14
Calculated Cu-TCNQ band gap2.1 eV——Text
Rounded Reported		5 · Discussion · Supplementary Fig. 14
Phase-I interface finite density of states at Fermi levelfinite DOS at EF; new large peak at EF——Qualitative
Qualitative		6 · Discussion/Fig. 6 · Fig. 6b
DFT phase-I interface lattice constantsa = 15.60 A, b = 15.17 A, c = 30.48 A, alpha = beta = gamma = 90 degrees——SI Table
Exact Reported		19 · Supplementary Table 1 · Supplementary Table 1

DFT(+U), VASP/PBE, Bader charge analysis

Density functional theory

DFT Cu-TCNQ/Cu-BPyDC phase-II interface model · Model

Phase-II Cu-BPyDC bottom layer and Cu-TCNQ top layer; interface C480H224N128O88Cu32.

Geometry
Model slabs stacked along (001) plane
Context
computational comparison interface
Measurement source
8 · Computational studies · Supplementary Fig. 17; Supplementary Tables 4-6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Phase-II interface total effective charge0.62 e——SI Table
Exact Reported		24 · Supplementary Table 6 · Supplementary Table 6
DFT phase-II interface lattice constantsa = 34.63 A, b = 23.43 A, c = 25.50 A, alpha = 90 degrees, beta = 90 degrees, gamma = 104.5 degrees, space group 1/P1——SI Table
Exact Reported		22 · Supplementary Table 4 · Supplementary Table 4