Computational Modelling — Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-πInteraction and Efficient Charge-Transport Capabilities

Measurement evidence

Computational Modelling

Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-πInteraction and Efficient Charge-Transport Capabilities · Yadav A., Panda D.K., Zhang S. et al. · ACS Applied Materials and Interfaces · 2020 · 40613-40619

1 measurement group · 5 results

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

Quantum ESPRESSO DFT/PBE geometry optimisation and HSE06 single-point band/DOS calculation

Density functional theory

DFT model of [Ag2(HATHCN)(CF3SO3)2]n · Model

Norm-conserving pseudopotentials; PBE exchange-correlation; 544 eV cutoff; 2x2x2 Monkhorst-Pack k mesh; HSE06 single-point on PBE-optimised primitive cell.

Atmosphere: not_applicable
Geometry: periodic primitive cell
Context: model system for pristine framework
Measurement source: S-3 · Density Functional Theory Calculations · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic band gap	~1.35 eV	—	—	Text Approximate	p006 · Electronic Band Structure · Figure 3
CBM orbital composition	CBM dominated by C2p and N2p orbitals with small Ag4d+ and O2p contributions	—	—	Text Qualitative	p007 · Electronic Band Structure · Figure 3
DFT cutoff energy	544 eV	—	—	Text Exact Reported	S-3 · Density Functional Theory Calculations
DFT k-point mesh	2x2x2	—	—	Text Exact Reported	S-3 · Density Functional Theory Calculations
VBM orbital composition	VBM largely composed of Ag4d+, N2p, and O2p orbitals	—	—	Text Qualitative	p007 · Electronic Band Structure · Figure 3