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Interpretation of the N 1s photoelectron spectra of chemisorbed N 2 in terms of local molecule-metal interactions

1985; American Physical Society; Volume: 31; Issue: 8 Linguagem: Inglês

10.1103/physrevb.31.4848

1095-3795

H.‐J. Freund, R. P. Messmer, C. M. Kao, E. W. Plummer,

Inorganic Fluorides and Related Compounds

Results of ab initio generalized valence bond configuration interaction calculations on the N 1s photoelectron spectrum of a linear ${\mathrm{NiN}}_{2}$ cluster with the geometry optimized for the neutral ground state are reported. The energy difference between the two inequivalent nitrogen-core ionizations is determined to vary between \ensuremath{\sim}1.2 and \ensuremath{\sim}0.9 eV depending on the Ni-${\mathrm{N}}_{2}$ internuclear distance and bond energy. We compare the calculated electron-binding-energy difference of the two N 1s ionizations with recent experimental results and show that the observed spectral function is determined primarily by the local bonding properties of the complex, i.e., by the inequivalency of the N 1s core holes.