Computational Modelling — Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations

5 measurement groups · 16 results

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

DFT band-structure calculation along Gamma-X-M-Gamma

Density functional theory

DFT I2@1 conformation-II · Model

Band structures calculated for compound 1 and conformation-II of I2@1.

Geometry: periodic model
Context: Band structure comparison.
Measurement source: p018-p019 · Band path and band structures · Fig. S18-S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT band-structure gap of compound 1	0.4 eV	—	—	Text Rounded Reported	p018 · Band path and band structures · Fig. S19
DFT band-structure gap of I2@1 conformation-II	0.4 eV	—	—	Text Rounded Reported	p018-p019 · Band path and band structures · Fig. S20

DFT binding energy calculation for I2@1 conformations

Density functional theory

DFT I2@1 conformation-II · Model

Three conformations of I2 molecule inside pore of 1.

Geometry: periodic model
Context: I2 guest-loaded model systems.
Measurement source: p014 · Calculated energies and binding energies · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
I2@1 conformation-I binding energy	-24.44 kcal/mol	—	—	SI Table Exact Reported	p014 · Table S2 · Table S2
I2@1 conformation-II binding energyMarked as a best value within this paper	-27.31 kcal/mol	—	—	SI Table Exact Reported	p014 · Table S2 · Table S2
I2@1 conformation-III binding energy	-22.75 kcal/mol	—	—	SI Table Exact Reported	p014 · Table S2 · Table S2
thiophene C2 to iodine distance in conformation-II	3.20 A	—	—	Text Exact Reported	p004 · Computational details · Fig. S14
thiophene C3 to iodine distance in conformation-II	3.17 A	—	—	Text Exact Reported	p004 · Computational details · Fig. S14
thiophene C-H to iodine distance in conformation-II	about 3.15 A	—	about	Text Approximate	p004 · Computational details · Fig. S14

DFT binding energy calculation for I3-@1 conformations

Density functional theory

DFT I3-@1 model conformations · Model

Three triiodide conformations in the pore of 1.

Geometry: periodic model
Context: Alternative triiodide guest model.
Measurement source: p017 · Calculated energies and binding energies of triiodide ion · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
I3-@1 conformation-I binding energy	21.36 kcal/mol	—	—	SI Table Exact Reported	p017 · Table S3 · Table S3
I3-@1 conformation-II binding energyMarked as a best value within this paper	18.70 kcal/mol	—	—	SI Table Exact Reported	p017 · Table S3 · Table S3
I3-@1 conformation-III binding energy	26.41 kcal/mol	—	—	SI Table Exact Reported	p017 · Table S3 · Table S3

DFT density of states (DOS/TDOS/PDOS)

Density functional theory

DFT I2@1 conformation-II · Model

PBE DOS band gaps compared for pristine In-MOF 1 and conformation-II of I2@1.

Geometry: periodic model
Context: Calculated electronic structure comparison.
Measurement source: p005 · Computational details · Fig. 8; Fig. 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT DOS band gap of pristine In-MOF 1	1.96 eV	—	—	Text Exact Reported	p005 · Computational details · Fig. 8
DFT DOS band gap of I2@1 conformation-II	about 0.75 eV	—	about	Text Approximate	p005 · Computational details · Fig. 8
DFT DOS band-gap reduction after iodine inclusion	reduced by 1.21 eV	—	—	Text Exact Reported	p005 · Computational details · Fig. 8

DFT using VASP; PAW; GGA-PBE; Grimme DFT-D2 dispersion; Monkhorst-Pack 5 x 5 x 5 grid

Density functional theory

DFT I2@1 conformation-II · Model

Plane-wave cutoff 500 eV for optimisation; convergence 1e-4 eV energy and 0.001 eV/angstrom force; electronic properties with higher energy and force cutoffs of 1e-8 eV and 0.001 eV/angstrom.

Geometry: periodic model
Context: Model systems for pristine and iodine-loaded framework.
Measurement source: p003-p004 · Computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
gas-phase optimized I2 bond length	about 2.68 A	—	about	Text Approximate	p004 · Computational details
computed distance between opposite TDC linkers	about 9.95 A	—	about	Text Approximate	p004 · Computational details · Fig. 6