Computational Modelling — A Nanotubular Metal–Organic Framework with a Narrow Bandgap from Extended Conjugation**

Measurement evidence

Computational Modelling

A Nanotubular Metal–Organic Framework with a Narrow Bandgap from Extended Conjugation** · Ayhan M.M., Bayraktar C., Yu K.B. et al. · Chemistry - A European Journal · 2020 · 14813-14816

1 measurement group · 4 results

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

RASPA molecular simulations; Widom insertion with He probe; Monte Carlo accessible surface and Gelb-Gubbins pore-size distribution

Gas sorption and porosity

GTUB-4 crystallographic fixed-atom simulation cell · Model

3 x 1 x 1 replicated crystallographic cell; framework atoms fixed; He probe for pore volume; N2 probe with 3.31 A nitrogen atom size for surface area; 14.0 A LJ cutoff.

Geometry: simulation cell
Context: crystallographic model of pristine GTUB-4
Measurement source: 7-8 · Molecular simulations · Table S3; Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Accessible pore volumeMarked as a best value within this paper	0.425 cm3/g	—	—	Text Rounded Reported	7 · Molecular simulations - Accessible pore volume
Reported pore diameterMarked as a best value within this paper	approximately 5 A	—	approximately	Text Approximate	3 · Textural properties · Figure S8
Dominant pore-size distribution peak	approximately 4.4 A diameter	—	visual estimate	Figure Axis Approximate	8 · Pore size distribution · Figure S8
Geometric N2-accessible surface areaMarked as a best value within this paper	1102 m2/g	—	—	Text Rounded Reported	8 · Molecular simulations - Accessible surface area