Computational Modelling — A Conductive 2D Conjugated Tetrathia[8]circulene-Based Nickel Metal–Organic Framework for Energy Storage

Measurement evidence

Computational Modelling

A Conductive 2D Conjugated Tetrathia[8]circulene-Based Nickel Metal–Organic Framework for Energy Storage · Chang Z., Zhu M., Sun Y. et al. · Advanced Functional Materials · 2023 · 2301513

1 measurement group · 1 results

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

DFT band structure and partial density of states

Density functional theory

DFT 2D Ni-TTC monolayer model · Model

VASP; PBE; plane-wave cutoff 550 eV; 2x2x1 mesh for monolayer; optB88 vdW for AA' stacked model; Material Studio and Jana2006 for simulated PXRD/profile fitting

Geometry: 2D monolayer and 3D slipped AA stacked model systems
Context: model system
Measurement source: 6 · DFT calculation details and PXRD pattern simulations · Figure S10; Tables S1-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic character	semimetal with no band gap	—	—	Text Qualitative	4 · 2.3. Electrical Conductivity of Ni-TTC · Figure S10