Computational Modelling — High Thermopower in a Zn-Based 3D Semiconductive Metal-Organic Framework

Measurement evidence

Computational Modelling

High Thermopower in a Zn-Based 3D Semiconductive Metal-Organic Framework · Park J., Hinckley A.C., Huang Z. et al. · Journal of the American Chemical Society · 2020 · 20531-20535

1 measurement group · 1 results

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

Accelrys Materials Studio; FORCITE Dreiding forcefield optimisation; CASTEP PBE DFT

Density functional theory

Zn-HAB computational structural model set · Model

Plane-wave pseudopotential DFT; PBE GGA; 400 eV cutoff; Gamma-centred 2 x 2 x 8 k-point mesh; simulated PXRD comparisons.

Geometry: Computational structural model
Context: Model systems for pristine Zn-HAB framework topology.
Measurement source: S6-S7 · Structural determination · Figures S6-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Best-fitting structural modelMarked as a best value within this paper	srs net without interpenetration agrees best to observed PXRD	—	—	Text Qualitative	S6-S7 · Structural determination · Figure S7