Computational Modelling — Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design

4 measurement groups · 12 results

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

DFT and TD-DFT oligomer/free-ligand calculations

Density functional theory

Ni-btt oligomer/free-ligand DFT model · Model

B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.

Context: model_system
Measurement source: 22 · Supplementary DFT discussion · Tables S5-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
[Ni4btt5]2- triplet relative energy	-0.41 eV	—	—	SI Table Exact Reported	S23 · Table S7 · Table S7
btt2- ligand singlet-triplet energy difference gas phase	0.37 eV	—	—	SI Table Exact Reported	S22 · Table S5 · Table S5
[Ni4btt5]2- singlet optical gap	0.46 eV	—	—	SI Table Exact Reported	S26 · Table S11 · Table S11
[Ni4btt5]2- triplet optical gap	0.31 eV	—	—	SI Table Exact Reported	S26 · Table S11 · Table S11

DFT and TD-DFT oligomer/free-ligand calculations

Density functional theory

Ni-diett oligomer/free-ligand DFT model · Model

B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.

Context: model_system
Measurement source: 22 · Supplementary DFT discussion · Tables S5-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
[Ni4diett5]2- open-shell singlet relative energy	-0.37 eV	—	—	SI Table Exact Reported	S22 · Table S6 · Table S6
[Ni4diett5]2- optical gap	0.55 eV	—	—	SI Table Exact Reported	S26 · Table S11 · Table S11
diett2- ligand singlet-open-shell-singlet energy difference gas phase	-0.29 eV	—	—	SI Table Exact Reported	S22 · Table S5 · Table S5

Periodic DFT with HSE06 and PBE0 initial spin trials; band structure with HSE06

Density functional theory

periodic Ni-diett computational model · Model

Periodic VASP calculations with PAW pseudopotentials, HSE06/PBE0 hybrid functionals, 600 eV cutoff, 1 x 3 x 1 k-point mesh; one Ni-diett monomer separated by 30 Angstrom vacuum in nonchain directions.

Geometry: periodic 1D chain model
Context: model of pristine Ni-diett chain
Measurement source: 4 · General Experimental / Figure S19 · Figure S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-diett calculated band gap	less than 0.5 eV	—	—	Text Approximate	7 · 2.3 · Figure S19 referenced
Ni-diett electron effective mass	0.176 m0	—	—	Text Exact Reported	7 · 2.3 · Figure S19 referenced
Ni-diett periodic ground state	open-shell singlet with spin density distributed across the ligand and net zero magnetisation	—	—	Text Qualitative	7 · 2.3

DFT and TD-DFT oligomer/free-ligand calculations

Density functional theory

Ni-ett oligomer/free-ligand DFT model · Model

B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.

Context: model_system
Measurement source: 22 · Supplementary DFT discussion · Tables S5-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
[Ni4ett5]2- optical gap	0.70*/0.86 eV	—	—	SI Table Exact Reported	S26 · Table S11 · Table S11
ett2- ligand singlet-triplet energy difference gas phase	0.86 eV	—	—	SI Table Exact Reported	S22 · Table S5 · Table S5