Computational Modelling — Triazacoronene-Based 2D Conductive Metal–Organic Framework for High-Capacity Lithium Storage

3 measurement groups · 7 results

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

Cu-TAC DFT model · Model

Band structure, PDOS and VBM/CBM charge density after structural relaxation to forces below 0.01 eV/A.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-TAC calculated indirect band gap	0.31 eV	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure 3d

HHB/HHTP/6OH-COR/6OH-TAC molecular DFT models · Model

LUMO/HOMO and ESP maps for HHB, HHTP, 6OH-COR and 6OH-TAC; ESP isovalue 0.02.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HHB calculated LUMO-HOMO gap	5.95 eV	—	—	Text Exact Reported	main p.2 · Results and Discussion · Figure 1a
HHTP calculated LUMO-HOMO gap	4.58 eV	—	—	Text Exact Reported	main p.2 · Results and Discussion · Figure 1a
6OH-COR calculated LUMO-HOMO gap	3.60 eV	—	—	Text Exact Reported	main p.2 · Results and Discussion · Figure S8
6OH-TAC calculated LUMO-HOMO gapMarked as a best value within this paper	3.35 eV	—	—	Text Exact Reported	main p.2 · Results and Discussion · Figure 1a

Cu-TAC DFT model · Model

Cu-TAC repeat unit contains one TAC unit and 1.5 CuO4 unit; TAC ten-electron reaction and each CuO4 three-electron reaction.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-TAC theoretical capacity	795.3 mAh g^-1	—	—	Text Exact Reported	SI p.3 · Theoretical Capacity Calculation
6OH-TAC theoretical capacityMarked as a best value within this paper	1073.9 mAh g^-1	—	—	Text Exact Reported	SI p.3 · Theoretical Capacity Calculation