Computational Modelling — Electron delocalization and charge mobility as a function of reduction in a metal-organic framework

Measurement evidence

Computational Modelling

Electron delocalization and charge mobility as a function of reduction in a metal-organic framework · Aubrey M.L., Wiers B.M., Andrews S.C. et al. · Nature Materials · 2018 · 625-632

1 measurement group · 7 results

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

Spin-polarized DFT with VASP; GGA+U and HSE functionals

Density functional theory

Periodic Fe(pz)3 computational model · Model

Fe2(BDP)3 GGA+U with U = 1 eV for ground-state lattice; Fe(pz)3 HSE model for band structure, explicit K doping, and polaron calculations.

Temperature: 0
Geometry: periodic Fe2(BDP)3 and Fe(pz)3 supercells
Context: Model system for pristine and K/electron-doped Fe-pyrazolate chain.
Measurement source: SI p.13-17 · Extended Discussion of Computational Methods and Results · Tables S3-S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dispersive Fe(pz)3 band bandwidth	~1 eV	—	approximately	Text Approximate	main p.4, article p.628 · Electronic structure · Fig. 4a
Fe(pz)3 HSE AFM-1/2 relative energy	39 meV/Fe	—	—	SI Table Exact Reported	SI p.17 · Supplementary tables for computational methods · Table S5
Fe(pz)3 HSE FM-1/2 relative energyMarked as a best value within this paper	0 meV/Fe	—	—	SI Table Exact Reported	SI p.17 · Supplementary tables for computational methods · Table S5
Polaron formation energy	0.16 eV/Fe	—	—	Text Exact Reported	SI p.16 · Extended Discussion of Computational Methods and Results
Polaron strain energy	0.10 eV/Fe	—	—	Text Exact Reported	SI p.16 · Extended Discussion of Computational Methods and Results
Polaron transport activation energy barrier	~25 meV/Fe	—	on the order of	Text Approximate	SI p.16 · Extended Discussion of Computational Methods and Results
Fe-Fe distance used in mobility-delocalization estimate	3.58 A	—	—	Text Exact Reported	main p.5, article p.629 · Conductivity and charge mobility