cMOF Evidence Base
Computational Modelling — Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor

Measurement evidence

Computational Modelling

Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor · Tominaka S., Hamoudi H., Suga T. et al. · Chemical Science · 2015 · 1465-1473

1 measurement group · 2 results

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

DFT PDOS calculations using CASTEP/PBE and ORCA/PBE0

Density functional theory

Computational local model of compound 3 · Model

Plane-wave calculations used ultrasoft pseudopotentials, 230 eV energy cut-off, GGA/PBE, 1 1 1 k-point sampling, 18 A vacuum; isolated molecule calculations used ORCA, PBE0 and Ahlrichs TZV(2df,2pd).

Geometry
crystalline model for 1; PDF-refined local model for 3
Context
model systems for precursor and target MOF
Measurement source
S15 · DFT calculations · Figure S14
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
CASTEP plane-wave energy cut-off230 eV——Text
Exact Reported		S15 · DFT calculations
DFT HOMO-LUMO/band-gap comparisonHOMO-LUMO band gap of 3 is smaller than 1——Text
Qualitative		S16 · DFT calculations · Figure S14