Self-consistent electronic structure of chemisorption bonding: C (2×2) O on Ni(001)

C. S. Wang, Arthur J Freeman

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Abstract

The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.

Original languageEnglish
Pages (from-to)4930-4934
Number of pages5
JournalPhysical Review B
Volume19
Issue number10
DOIs
Publication statusPublished - 1979

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ASJC Scopus subject areas

  • Condensed Matter Physics

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