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Self-consistent electronic structure calculation for nitrogen chemisorbed on copper (100)

Authors
Journal
Solid State Communications
0038-1098
Publisher
Elsevier
Publication Date
Volume
24
Issue
4
Identifiers
DOI: 10.1016/0038-1098(77)90206-x

Abstract

Abstract A fully self-consistent calculation of the electronic structure of a N covered Cu slab is reported. The density of states shows changes relative to a clean Cu slab that reproduce the changes observed in photoemission spectra when N is chemisorbed on Cu(100). Thus initial state information is correctly mirrored in the photoemission spectra in this case. The changes are due to the presence of the N 2p-bands, and to significant alteration of the surface Cu 3d-bands by the chemisorption of N. The localization in space of the chemisorption bond and the importance of self-consistency are demonstrated.

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