cMOF Evidence Base
Computational Modelling — A one-dimensional conductive metal-organic framework with extended π-d conjugated nanoribbon layers

Measurement evidence

Computational Modelling

A one-dimensional conductive metal-organic framework with extended π-d conjugated nanoribbon layers · Shang S., Du C., Liu Y. et al. · Nature Communications · 2022 · 7599

1 measurement group · 3 results

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

VASP PAW/PBE+U and HSE06 DFT

Density functional theory

ideal DDA-Cu crystal model · Model

U=4.0 eV on Cu d orbitals; 500 eV cutoff; perfect crystal model

Measurement source
7 · Methods - Computation method · Fig. 4e; Supplementary Fig. 25
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
E-C path point above Fermi level(4.177, 0.0021) above Fermi level——Caption
Exact Reported		14 · Supplementary Fig. 25 caption · Supplementary Fig. 25b
calculated in-plane indirect band gap0.34 eV——Text
Exact Reported		6 · DFT discussion · Supplementary Fig. 25
pi-pi stacking path characterband crosses Fermi level along G-Y, A-B and D-E; metallic characteristics——Text
Qualitative		6 · DFT discussion · Fig. 4e