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

L. Ye, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle

19 Citations (Scopus)

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
JournalSurface Science
Volume239
Issue number1-2
DOIs
Publication statusPublished - Dec 1 1990

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Bond length
promotion
Electronic structure
Potassium
potassium
electronic structure
Oxidation
oxidation
molecular clusters
Catalytic oxidation
Vibrational spectra
Electronic properties
Charge transfer
Structural properties
charge transfer
dissociation
orbitals
Atoms
coefficients
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1. / Ye, L.; Freeman, Arthur J; Delley, B.

In: Surface Science, Vol. 239, No. 1-2, 01.12.1990.

Research output: Contribution to journalArticle

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