cMOF Evidence Base
Computational Modelling — Controlling Film Formation and Host-Guest Interactions to Enhance the Thermoelectric Properties of Nickel-Nitrogen-Based 2D Conjugated Coordination Polymers

Measurement evidence

Computational Modelling

Controlling Film Formation and Host-Guest Interactions to Enhance the Thermoelectric Properties of Nickel-Nitrogen-Based 2D Conjugated Coordination Polymers · Un H.-I., Lu Y., Li J. et al. · Advanced Materials · 2024 · 2312325

2 measurement groups · 10 results

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

Gaussian 09, B3LYP, 6-311g(d,p), Grimme D3 dispersion correction

Ni-HAB DFT model · Model

DFT free-energy and charge-transfer calculations for O2 and H2O complexes with Ni-HAB and Ni-HATP models.

Atmosphere
computational
Geometry
molecular model
Context
model systems for host-guest interaction
Measurement source
p018 · Density functional theory calculation · Tables S2-S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Ni-HAB to O2 hydrogen-bond complex charge transferMarked as a best value within this paper-0.514——SI Table
Exact Reported		p019 · Density functional theory calculation · Table S4
Ni-HATP to O2-Ni complex charge transfer-0.357——SI Table
Exact Reported		p019 · Density functional theory calculation · Table S4
Ni-HAB H2O-Ni complex free-energy difference-0.007 Hartree (-0.19 eV)——SI Table
Exact Reported		p018 · Density functional theory calculation · Table S2
Ni-HAB O2-linker hydrogen-bond complex free-energy differenceMarked as a best value within this paper-0.041 Hartree (-1.12 eV)——SI Table
Exact Reported		p018 · Density functional theory calculation · Table S2
Ni-HAB O2-Ni complex free-energy difference-0.022 Hartree (-0.60 eV)——SI Table
Exact Reported		p018 · Density functional theory calculation · Table S2
Ni-HATP H2O-linker hydrogen-bond complex free-energy difference-0.013 Hartree (-0.35 eV)——SI Table
Exact Reported		p018 · Density functional theory calculation · Table S3
Ni-HATP O2-Ni complex free-energy difference-0.017 Hartree (-0.46 eV)——SI Table
Exact Reported		p018 · Density functional theory calculation · Table S3

heterogeneous transport model fit to conductivity-temperature data

Electrical conductivity

annealed Ni-HATP film · Thin Film

Fit decomposes Ni-HATP conductivity into hopping and disordered metallic grain-boundary pathways, with and without electron-electron interaction.

Temperature
100-300
Atmosphere
high vacuum measurement data; model fit
Geometry
model fit to Linseis transport data
Context
pristine degassed Ni-HATP film
Measurement source
p025 · Thermoelectric characterization and analysis · Table S5 and Figure S25
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
heterogeneous fit gd*sigmad with electron-electron interaction44.15——SI Table
Exact Reported		p025 · Thermoelectric characterization and analysis · Table S5
heterogeneous fit gh*sigmah0 with electron-electron interaction70.79——SI Table
Exact Reported		p025 · Thermoelectric characterization and analysis · Table S5
heterogeneous fit characteristic hopping temperature T01100-1200—rangeSI Table
Range		p025 · Thermoelectric characterization and analysis · Table S5