Computational Modelling — Stabilization of Hexaaminobenzene in a 2D Conductive Metal-Organic Framework for High Power Sodium Storage

Measurement evidence

Computational Modelling

Stabilization of Hexaaminobenzene in a 2D Conductive Metal-Organic Framework for High Power Sodium Storage · Park J., Lee M., Feng D. et al. · Journal of the American Chemical Society · 2018 · 10315-10323

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 combined with Pawley refinement against synchrotron PXRD

X-ray diffraction and scattering Density functional theory

DFT-optimised eclipsed Co-HAB structural model · Model

Eclipsed packing structural model of Co-HAB generated and geometry-optimised; unit cell refined using synchrotron PXRD (lambda = 0.45212 A).

Temperature: 298 for crystallographic/Pawley table
Atmosphere: not_applicable
Geometry: periodic structural model
Context: model of pristine framework
Measurement source: main p.10317 · Results and Discussion · Fig. 1c,e; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated d100 spacing	calculated d100 = 1.15 nm	—	—	Text Rounded Reported	SI p.S7 · TEM analysis
DFT model d001 spacing	d001 = 3.19 A	—	—	Text Rounded Reported	main p.10317 · Results and Discussion · Fig. 1c
DFT model d010 spacing	d010 = 11.36 A	—	—	Text Rounded Reported	main p.10317 · Results and Discussion · Fig. 1c