Computational Modelling — Synthetic Routes for a 2D Semiconductive Copper Hexahydroxybenzene Metal-Organic Framework

Measurement evidence

Computational Modelling

Synthetic Routes for a 2D Semiconductive Copper Hexahydroxybenzene Metal-Organic Framework · Park J., Hinckley A.C., Huang Z. et al. · Journal of the American Chemical Society · 2018 · 14533-14537

1 measurement group · 1 results

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

DFT/PBE in CASTEP after FORCITE/Dreiding quick optimisation

Density functional theory

Cu3(C6O6)2 DFT structural models · Model

Accelrys Materials Studio; PBE functional; kinetic energy cutoff 400 eV; Gamma-centred k-point mesh 2 x 2 x 8; AA eclipsed and AB slipped-parallel packing models compared against PXRD.

Atmosphere: Computational model
Geometry: Periodic structural model
Context: Model system for pristine Cu3(C6O6)2 framework
Measurement source: S2 · Materials and instrumentation · Figure 2c; Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT kinetic energy cutoff	400 eV	—	—	Text Exact Reported	S2 · Materials and instrumentation