Measurement evidence
First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors · Liu H., Li X., Shi C. et al. · Physical Chemistry Chemical Physics · 2018 · 16939-16948
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
free-standing CoDT nanosheet model · Model
SI graphical comparison; no tabulated numerical data in extracted SI text.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CoDT transmission spectra with/without gas adsorption shown in SI | shown graphically; not digitised | — | — | Visual Estimate Qualitative | p002 · Supplementary Information · Fig. S2 |
free-standing FeDT nanosheet model · Model
SI graphical comparison; no tabulated numerical data in extracted SI text.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| FeDT transmission spectra with/without gas adsorption shown in SI | shown graphically; not digitised | — | — | Visual Estimate Qualitative | p001 · Supplementary Information · Fig. S1 |
free-standing NiDT nanosheet model · Model
SI graphical comparison; no tabulated numerical data in extracted SI text.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| NiDT transmission spectra with/without gas adsorption shown in SI | shown graphically; not digitised | — | — | Visual Estimate Qualitative | p002 · Supplementary Information · Fig. S3 |
NO-adsorbed PdDT nanosheet model · Model
Transmission coefficient versus energy and spin-resolved transmission at zero bias; Fermi level set to 0 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PdDT zero-bias conductance before NO | 13.6 microS | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PdDT(NO) zero-bias conductanceMarked as a best value within this paper | 134 microS | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PdDT(NO) Fermi-level transmission coefficientMarked as a best value within this paper | 3.46 | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PdDT Fermi-level transmission coefficient before NO | 0.35 | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
NO-adsorbed PtDT nanosheet model · Model
Transmission coefficient versus energy and spin-resolved transmission at zero bias; Fermi level set to 0 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PtDT zero-bias conductance before NO | as low as zero | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PtDT(NO) zero-bias conductanceMarked as a best value within this paper | 67 microS | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PtDT(NO) Fermi-level transmission coefficientMarked as a best value within this paper | 1.73 | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
| PtDT zero-transmission gap at Fermi level | 0.09 eV | — | — | Text Exact Reported | p009 · Electron transport properties of the gas-adsorbed MDT films · Fig. 9 |
free-standing PdDT nanosheet model · Model
GGA exchange-correlation; DZP linear-combination atomic-orbital basis; real-space grid cutoff 3000 eV; junction periodic in x, transport along z, vacuum in y; k-point meshes 4 x 1 for SCF and 20 x 1 for transmission; convergence <5 x 10^-5 a.u.; zero bias.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|