Computational Modelling — Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics

Measurement evidence

Computational Modelling

Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics · Wang X.-Z., Chen Y., Cao X.-M. et al. · Angewandte Chemie - International Edition · 2025 · e202413115

1 measurement group · 4 results

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

Spin-polarized plane-wave DFT using VASP, GGA-PBE and DFT-D3

Density functional theory

AA-serrated DFT model of Cu3(HHTP)(DHBQ)1.5/1.53 · Model

Electronic energy cutoff 520 eV; 1 x 1 x 5 Monkhorst-Pack k-point mesh; convergence criteria 1e-5 eV energy and 0.035 eV A-1 residual force; AA-serrated model used for electronic properties.

Geometry: periodic model
Context: model_system
Measurement source: 3 · Structural Modeling · Figure 2; Figure S3; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT band dispersion along Gamma-A / c direction	0.13-0.17 eV	—	—	Text Range	4 · Electronic Properties of Cu3(HHTP)(DHBQ)1.5(3-) · Figure 2a
DFT carrier effective mass range for c-direction bands	2.31-4.13 me	—	—	Text Range	4 · Electronic Properties of Cu3(HHTP)(DHBQ)1.5(3-) · Figure 2a
DFT free energy of AA-serrated stackingMarked as a best value within this paper	-1466.3549 eV	—	—	SI Table Exact Reported	12 · Table S3 · Table S3
DFT in-plane band dispersion near Fermi level	<0.014 eV	—	<	Text Exact Reported	4 · Electronic Properties of Cu3(HHTP)(DHBQ)1.5(3-) · Figure 2a