Computational Modelling — A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy

Measurement evidence

Computational Modelling

A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy · Wang Z., Un H.-I., Liu T.-J. et al. · Angewandte Chemie - International Edition · 2025 · e202423341

1 measurement group · 6 results

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

First-principles DFT electronic structure; CRYSTAL23/CRYSTAL17; SCAN, PBE, HSE06 and PBE0 functionals; POB-TZVP(rev2) basis

Density functional theory

Cu5BHT DFT model system · Model

Geometry obtained for S=0 with PBE-D3; SCAN calculations use a 4x6x12 k-point grid. Hybrid functionals tested but judged inconsistent with experiment.

Geometry: periodic Cu5BHT model
Context: model of pristine Cu5BHT
Measurement source: p002 / SI page 2 · DFT calculations · Figures 3, S15-S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PDOS contribution of non-planar Cu2S4 relative to CuS4	about 8 times less for each Cu	—	—	Text Approximate	p004 / article page 4 of 7 · Electronic State and Properties of Cu5BHT · Figure 3
DFT local P1 unit-cell a parameter	a = 14.33 A	—	—	Caption Exact Reported	p010 / SI page 9 · Results and Discussion · Figure S6
DFT local P1 unit-cell b parameter	b = 8.28 A	—	—	Caption Exact Reported	p010 / SI page 9 · Results and Discussion · Figure S6
DFT local P1 unit-cell c parameter	c = 3.78 A	—	—	Caption Exact Reported	p010 / SI page 9 · Results and Discussion · Figure S6
SCAN electronic band structure characterMarked as a best value within this paper	metallic character with dispersed bands crossing the Fermi level	—	—	Text Qualitative	p004 / article page 4 of 7 · Electronic State and Properties of Cu5BHT · Figure 3
hybrid DFT semiconducting band gap	0.57 eV	—	—	Text Exact Reported	p019 / SI page 18 · Cu5BHT magnetic state · Figures S17-S18