SERS Raman, XPS, EPR and Cu K-edge XAS
Raman spectroscopyX-ray photoelectron spectroscopyX-ray absorption spectroscopyElectron paramagnetic resonance
Cu5BHT crystal domains · Single Crystal
Raman within crystal domains; XPS calibrated to graphitic C1s at 284.6 eV; EPR at 3.4 K; XANES/EXAFS compared with Cu foil, CuO, Cu2O, CuS and Cu2S references.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| EPR signal at 3.4 K | absence of an EPR signal | — | — | Text Qualitative | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S12 |
| SERS Cu-Cu band | ~157 cm^-1 | — | — | Text Approximate | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S7 |
| SERS Cu-S band | ~420 cm^-1 | — | — | Text Approximate | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S7 |
| XPS S 2p Cu-S peak | 162.4 eV | — | — | Text Exact Reported | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S11 |
| XPS S 2p oxidised S peak | 168.2 eV | — | — | Text Exact Reported | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S11 |
| XPS S 2s deconvolution peak 1 | position 226.200 eV; area 23.6%; FWHM 3.545 eV | — | area 23.6%; FWHM 3.545 eV | SI Table Exact Reported | p014 / SI page 13 · Results and Discussion · Figure S10 |
| XPS S 2s deconvolution peak 2 | position 227.700 eV; area 56.7%; FWHM 3.016 eV | — | area 56.7%; FWHM 3.016 eV | SI Table Exact Reported | p014 / SI page 13 · Results and Discussion · Figure S10 |
| XPS S 2s shake-up peak 3 | position 230.900 eV; area 23.7%; FWHM 4.514 eV | — | area 23.7%; FWHM 4.514 eV | SI Table Exact Reported | p014 / SI page 13 · Results and Discussion · Figure S10 |
| Cu bis(dithiolene) 0:-1 oxidation-state ratio | 69:31 | — | — | Caption Rounded Reported | p014 / SI page 13 · Results and Discussion · Figure S10 |
| EXAFS Cu-Cu scattering distance | 2.31 A | — | — | Text Exact Reported | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S14 |
| EXAFS Cu+-S scattering distance | 1.85 A | — | — | Text Exact Reported | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S14 |
| XPS Cu 2p3/2 binding energy | 932.2 eV | — | — | Text Exact Reported | p004 / article page 4 of 7 · Structural Characterizations of Cu5BHT Crystals · Figure S8 |