Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1

L. Ye*, A. J. Freeman, B. Delley

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Local density total energy structural and electronic property studies using molecular cluster models with up to 98 atoms reveal that on coadsorption with O2: (i) K relaxes away from the Si surface with the KSi bond length increasing by ∼ 5% (and hence is more easily desorbed after catalytic oxidation); (ii) the O2 position and bond length are unchanged with the O2 more tightly bound to the Si surface (which explains the increased sticking coefficient); and (iii) additional charge transfer from K to the O2 antibonding orbitals and reduced O2 vibrational frequency (which help promote dissociation).

Original languageEnglish (US)
Pages (from-to)L526-L530
JournalSurface Science
Volume239
Issue number1-2
DOIs
StatePublished - Dec 1 1990

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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