Computational Modelling — Tunable Capacitive Behavior in Metallopolymer-based Electrochromic Thin Film Supercapacitors

Measurement evidence

Computational Modelling

Tunable Capacitive Behavior in Metallopolymer-based Electrochromic Thin Film Supercapacitors · Mukkatt I., Mohanachandran A.P., Nirmala A. et al. · ACS Applied Materials and Interfaces · 2022 · 31900-31910

1 measurement group · 1 results

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

DFT geometry optimisation, PBE/BS1, Gaussian 16

Density functional theory

PBE/BS1 DFT cluster models for poly-Fe-L1/L2/L3 · Model

Fe centre LANL2DZ basis set and pseudopotentials; 6-31G(d) for other atoms; cluster model for L1-L3 metallopolymer fragments

Geometry: cluster model
Context: model systems for pristine metallopolymers
Measurement source: p010,p017 · Computational Calculations · Figure S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT coordination-mode result	similar octahedral coordination modes for poly-Fe-L1, poly-Fe-L2 and poly-Fe-L3 model ligand systems	—	—	Text Qualitative	p009 · BET Surface Area and Conductivity · Figure S13