Computational Modelling — A Monocrystalline Coordination Polymer with Multiple Redox Centers as a High-Performance Cathode for Lithium-Ion Batteries

2 measurement groups · 4 results

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

CuCA periodic DFT model · Model

Cutoff 400 eV; energy convergence 1e-5 eV; force convergence 0.02 eV A-1; DOS and electronic band structure.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gapMarked as a best value within this paper	0.167 eV	0.167 eV	—	Text Exact Reported	4 · Results and Discussion · Figure 3f
O/Cu orbital hybridisation	O and Cu have significant orbital hybridization from overlapping O 2p and Cu 3d orbitals	—	—	Text Qualitative	4 · Results and Discussion · Figure 3e

CuCA periodic DFT model · Model

Path A along a axis and Path B along b axis for Li-inserted CuCA crystal.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Li+ diffusion barrier Path AMarked as a best value within this paper	0.27 eV	0.27 eV	—	Text Exact Reported	5 · Results and Discussion · Figure 4f
Li+ diffusion barrier Path B	1.76 eV	1.76 eV	—	Text Exact Reported	5 · Results and Discussion · Figure 4f