cMOF Evidence Base
Computational Modelling — A chiral SrSi2 (srs) superstructure constructed by a dual interaction system showing isotropic electrical conductivity

Measurement evidence

Computational Modelling

A chiral SrSi2 (srs) superstructure constructed by a dual interaction system showing isotropic electrical conductivity · Liu J., Lu Z.-X., Wu F.-F. et al. · Chinese Chemical Letters · 2023 · 108100

1 measurement group · 2 results

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

DFT calculation using Vienna Ab-initio Software Package (VASP)

Density functional theory

One-helical-pitch pi-stacked column model of compound 1 · Model

Calculation performed on a pi-stacked column consisting of one helical pitch to evaluate band gap and HOMO/LUMO distributions.

Geometry
finite helical-pitch column model
Context
model of pristine framework column
Measurement source
main p.3 · Main text · Fig. 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated band gapMarked as a best value within this paper2.47 eV2.47 eV—Text
Exact Reported		main p.3 · Main text · Fig. 4a
HOMO/LUMO transport-pathway implicationHOMO and LUMO distributions indicate intermolecular pi-pi interactions are involved in charge transport along the pi-stacked column——Text
Qualitative		main p.3 · Main text · Fig. 4b