Interpretation of the N 1 s photoelectron spectra of chemisorbed N2 in terms of 
local molecule-metal interactions

Freund, Hans-Joachim; Messmer, R. P.; Kao, C. M.; Plummer, E. W.

doi:10.1103/PhysRevB.31.4848

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Interpretation of the N 1 s photoelectron spectra of chemisorbed N₂ in terms of local molecule-metal interactions

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Freund, H.-J., Messmer, R. P., Kao, C. M., & Plummer, E. W. (1985). Interpretation of the N 1 s photoelectron spectra of chemisorbed N₂ in terms of local molecule-metal interactions. Physical Review B, 31(8), 4848-4853. doi:10.1103/PhysRevB.31.4848.

Cite as: https://hdl.handle.net/21.11116/0000-000E-71DF-8

Abstract

Results of ab initio generalized valence bond configuration interaction calculations on the N 1s photoelectron spectrum of a linear NiN₂ 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 ∼1.2 and ∼0.9 eV depending on the Ni-N₂ 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.