Multiple-Scattering Approaches to Near-Edge X-Ray AbsorptionFine Structure of N2O/Cu(100)

Abstract

The nitrogen 1s near-edge x-ray absorption fine structure(NEXAFS) spectra of the N2O adsorbed on the Cu(100) surface havebeen studied by multiple-scattering cluster (MSC) and self-consistentfield DV-Xα methods. It is shown that the N2O molecule isadsorbed on the hollow site with the adsorption height h = 3.0±0.1 Å. The MSC calculation confirmed by a DV-Xα analysis hasrevealed the physical cause of the weak feature in the NEXAFS spectramentioned above, which originates from the 1s core electrons ofthe centre and terminal nitrogen atoms transiting into the unoccupiedσ* orbital of the N2O molecule.