Computational Modelling — Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

4 measurement groups · 10 results

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

PBE0-D3(BJ) adsorption-energy calculation with counterpoise BSSE correction

DFT model of C2H2@Cu[Ni(pdt)2] · Model

Adsorption electronic energies computed for C2H2@Cu[Ni(pdt)2] in AFM and FM phases.

Atmosphere: Computational model
Geometry: Periodic unit cell
Context: Acetylene-loaded computational model
Measurement source: SI p.S-27 · Adsorption energies · Table S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C2H2 adsorption energy, BSSE-correctedMarked as a best value within this paper	-12.89 kcal/mol for AFM and FM	—	—	SI Table Exact Reported	SI p.S-28 · Adsorption energies · Table S8
Acetylene adsorption preference over ethylene	favored by 1 kcal/mol	—	—	Text Rounded Reported	SI p.S-28 · Adsorption energies

PBE0-D3(BJ) adsorption-energy calculation with counterpoise BSSE correction

DFT model of C2H4@Cu[Ni(pdt)2] · Model

Adsorption electronic energies computed for C2H4@Cu[Ni(pdt)2] in AFM and FM phases.

Atmosphere: Computational model
Geometry: Periodic unit cell
Context: Guest-loaded computational models
Measurement source: SI p.S-27 · Adsorption energies · Table S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
C2H4 adsorption energy, AFM, BSSE-correctedMarked as a best value within this paper	-11.87 kcal/mol	—	—	SI Table Exact Reported	SI p.S-28 · Adsorption energies · Table S8
C2H4 adsorption energy, FM, BSSE-corrected	-11.82 kcal/mol	—	—	SI Table Exact Reported	SI p.S-28 · Adsorption energies · Table S8

Band structure, DOS, and spin-density calculations at PBE0-D3(BJ) level

DFT model of pristine Cu[Ni(pdt)2] · Model

Bare Cu[Ni(pdt)2], C2H2@Cu[Ni(pdt)2], and C2H4@Cu[Ni(pdt)2] considered; AFM and FM phases compared.

Atmosphere: Computational model
Geometry: Periodic unit cell
Context: Pristine and guest-loaded model systems
Measurement source: SI p.S-28 · Electronic properties · Figures S24-S33

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Relaxed bare Cu[Ni(pdt)2] AFM-FM energy difference	-0.15 meV	—	—	SI Table Exact Reported	SI p.S-27 · Electronic Structure Calculations · Table S7
Relaxed C2H2@Cu[Ni(pdt)2] AFM-FM energy difference	-0.22 meV	—	—	SI Table Exact Reported	SI p.S-27 · Electronic Structure Calculations · Table S7
Relaxed C2H4@Cu[Ni(pdt)2] AFM-FM energy difference	-0.43 meV	—	—	SI Table Exact Reported	SI p.S-27 · Electronic Structure Calculations · Table S7
Calculated band gap for bare Cu[Ni(pdt)2]Marked as a best value within this paper	2.1 eV for both AFM and FM	—	—	Text Rounded Reported	SI p.S-28 · Electronic properties · Figure S24
Experimental optical band gap cited for Cu[Ni(pdt)2]	approximately 2 eV	—	—	Text Approximate	SI p.S-28 · Electronic properties
Frontier valence-band dispersion	ca. 0.2-0.3 eV	—	range 0.2-0.3 eV	Text Range	SI p.S-28 · Electronic properties · Figure S24

Periodic DFT with CRYSTAL17, unrestricted PBE0-D3(BJ), pob_TZVP basis, XXLGRID, SHRINK 6 6

Density functional theory

DFT model of pristine Cu[Ni(pdt)2] · Model

Activated Cu[Ni(pdt)2] and models containing two C2H2 or C2H4 molecules per unit cell were optimized with fixed experimental lattice parameters; frequency calculations confirmed local minima.

Atmosphere: Periodic boundary conditions
Geometry: Computational unit cell
Context: Pristine and guest-loaded model systems
Measurement source: main p.5007 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source