Computational Modelling — Conductive Stimuli-Responsive Coordination Network Linked with Bismuth for Chemiresistive Gas Sensing

Measurement evidence

Computational Modelling

Conductive Stimuli-Responsive Coordination Network Linked with Bismuth for Chemiresistive Gas Sensing · Aykanat A., Jones C.G., Cline E. et al. · ACS Applied Materials and Interfaces · 2021 · 60306-60318

1 measurement group · 3 results

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

BIOVIA Materials Studio DFT band structure and DOS; GGA/PBE

Density functional theory

Bi(HHTP)-alpha MicroED crystal · Single Crystal

SCF tolerance 5.0e-7 eV/atom; 2 x 2 x 4 Monkhorst-Pack k-point mesh

Context: pristine
Measurement source: S28 · Computational Study of Electronic Properties · Figure S29

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dirac-band contribution	p orbitals from C and O atoms contribute significantly to Dirac bands	—	—	Text Qualitative	60311 · Electronic Properties
DFT low band gap Bi(HHTP)-alphaMarked as a best value within this paper	approximately 0.1 eV	—	—	Text Approximate	S28 · Computational Study of Electronic Properties · Figure S29
DFT low band gap Bi(HHTP)-beta	0.078 eV	—	—	Text Exact Reported	S28 · Computational Study of Electronic Properties · Figure S29