Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations

Jun Yamauchi, Masaru Tsukada

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

To obtain a theoretical basis for the initial formation process of carbon layers on silicon substrates, we calculated the electronic states and the detailed geometry of a carbon monolayer on a Si(001) surface. With use of the first-principles molecular dynamics method, we determined the optimized geometry of the Si(001)2 X 1/C surface. It is found that the symmetric dimer structure is the most stable, and the C-C bond length in the dimer is much shorter than the bond length of diamond and close to that of benze. The structure formed by the dimer bond and back-bonds is rather flat, but not a planar structure. Thus, the electronic configuration at the carbon site is intermediate between sp3 and sp2.

Original languageEnglish
Pages (from-to)58-63
Number of pages6
JournalApplied Surface Science
Volume75
Issue number1-4
DOIs
Publication statusPublished - 1994 Jan 2
Externally publishedYes

Fingerprint

Electronic states
Dimers
Molecular dynamics
Carbon
dimers
Bond length
molecular dynamics
carbon
electronics
Diamond
Geometry
planar structures
Silicon
geometry
Monolayers
Diamonds
diamonds
silicon
Substrates
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics

Cite this

Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations. / Yamauchi, Jun; Tsukada, Masaru.

In: Applied Surface Science, Vol. 75, No. 1-4, 02.01.1994, p. 58-63.

Research output: Contribution to journalArticle

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