Computational Modelling — Redox control and high conductivity of nickel bis(dithiolene) complex π-nanosheet: A potential organic two-dimensional topological insulator

Measurement evidence

Computational Modelling

Redox control and high conductivity of nickel bis(dithiolene) complex π-nanosheet: A potential organic two-dimensional topological insulator · Kambe T., Sakamoto R., Kusamoto T. et al. · Journal of the American Chemical Society · 2014 · 14357-14360

1 measurement group · 3 results

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

VASP first-principles band-structure calculation with PBE generalized gradient approximation

Density functional theory

ox-1 first-principles periodic model · Model

Plane-wave cutoff 500 eV; 5x5x11 Monkhorst-Pack k-point mesh; lattice constants from experiment a = b = 14.1 A, c = 7.6 A; atoms relaxed until forces <0.01 eV/A.

Atmosphere: not_applicable
Geometry: Periodic ox-1 model based on powder-XRD-suggested structure.
Context: model system
Measurement source: SI p.S3 · First principles calculation · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
experimental lattice constants used in DFT, a and b	a = b = 14.1 A	14.1 A	—	Text Exact Reported	SI p.S3 · First principles calculation
experimental lattice constant used in DFT, c	c = 7.6 A	7.6 A	—	Text Exact Reported	SI p.S3 · First principles calculation
calculated ox-1 band-structure character	metallic nature	—	—	Text Qualitative	main p.3, article p.14359 · First-principles calculation · Figure 5