Computational Modelling — Acid-Dependent Charge Transport in a Solution-Processed 2D Conductive Metal-Organic Framework

Measurement evidence

Computational Modelling

Acid-Dependent Charge Transport in a Solution-Processed 2D Conductive Metal-Organic Framework · Park G., Demuth M.C., Hendon C.H. et al. · Journal of the American Chemical Society · 2024

1 measurement group · 9 results

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

VASP 5.4.4 periodic DFT with PBEsol optimisation and HSEsol electronic structure; Gaussian09 NICS-xy

Density functional theory

DFT model Cu3HHTATP2 · Model

Gamma-centred 1x1x3 k-mesh, 500 eV plane-wave cutoff, ionic convergence 0.005 eV A^-1, electronic convergence 10^-5 eV.

Geometry: monolayer, bulk, bilayer, linker NICS-xy and protonation-state models
Context: model systems for Cu3HHTATP2 and Cu3HHTP2
Measurement source: S8-S9 · DFT calculations · Figures 3, S3, S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT-computed bulk in-plane electronic gap	0.51 eV	—	—	Text Exact Reported	11495 · Results and Discussion · Figure 3
Relative energy of 1122 ligand configuration	+4.2 kcal/mol	—	—	Figure Axis Rounded Reported	S11 · Figure S3 · Figure S3c
Relative energy of 1212 ligand configuration	+18.8 kcal/mol	—	—	Figure Axis Rounded Reported	S11 · Figure S3 · Figure S3c
Relative energy of 1221 ligand configuration	+7.5 kcal/mol	—	—	Figure Axis Rounded Reported	S11 · Figure S3 · Figure S3c
DFT-predicted interlayer spacing	0.334 nm	—	—	Text Exact Reported	11495 · Results and Discussion · Figure S8
DFT-predicted in-plane lattice parameter	1.87 nm	—	—	Text Exact Reported	11495 · Results and Discussion · Figure S8
DFT-predicted out-of-plane metallicity	bulk structure features out-of-plane metallicity in eclipsed configuration	—	—	Caption Qualitative	11495 · Figure 3 caption · Figure 3
Monolayer Cu3HHTATP2 work function	Phi = 4.2 eV	—	—	Figure Axis Rounded Reported	11495 · Figure 3 · Figure 3
Monolayer Cu3HHTP2 work function	Phi = 5.0 eV	—	—	Figure Axis Rounded Reported	11495 · Figure 3 · Figure 3