Computational Modelling — Spindle-like Ni3(HITP)2 MOFs: Synthesis and Li+ storage mechanism

Measurement evidence

Computational Modelling

Spindle-like Ni3(HITP)2 MOFs: Synthesis and Li+ storage mechanism · Zhang Y., Qiu T., Jiang F. et al. · Applied Surface Science · 2021 · 149818

1 measurement group · 3 results

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

DFT geometry optimisation and NBO/MESP analysis

Density functional theory

Ni2(HITP)3 DFT model · Model

B3LYP density functional theory with 6-311++G** basis set implemented in Gaussian09; model compared before and after obtaining four electrons.

Geometry: molecular model
Context: model system
Measurement source: 2 · 2.4 Density functional theory (DFT) calculation · Fig. 7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
model reduction state	after obtaining four electrons	—	—	Caption Exact Reported	7 · Results and discussion · Fig. 7
MESP colour-scale minimum	-0.623 to 0	—	—	Figure Axis Rounded Reported	7 · Results and discussion · Fig. 7c-d
DFT charge distribution interpretation	more negatively charged zone expected to have stronger interaction with Li+	—	—	Text Qualitative	7 · Results and discussion · Fig. 7