Ab initio study of Si(001)2 × 1 C chemisorption surface

Jun Yamauchi, Katsuyoshi Kobayashi, Masaru Tsukada

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The optimized structure of Si(001)2 × 1 C with monolayer coverage, is obtained by the first-principles molecular dynamics method with a plane-wave basis set. It is revealed that the symmetric dimer structure is stable, although the Si(001)2 × 1 surface prefers an asymmetric dimer structure, and that this surface shows a semiconducting feature with an indirect gap. Although the optimized dimer structure is rather flat, it is slightly raised from the substrate. The CC dimer bond is much shorter than the diamond single bond. These features are mainly due to the strong interaction between the carbon atoms.

Original languageEnglish
Pages (from-to)42-51
Number of pages10
JournalSurface Science
Volume306
Issue number1-2
DOIs
Publication statusPublished - 1994 Apr 1
Externally publishedYes

Fingerprint

Chemisorption
Dimers
chemisorption
dimers
Diamond
Molecular dynamics
Monolayers
Diamonds
plane waves
Carbon
diamonds
molecular dynamics
Atoms
carbon
Substrates
atoms

ASJC Scopus subject areas

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

Cite this

Ab initio study of Si(001)2 × 1 C chemisorption surface. / Yamauchi, Jun; Kobayashi, Katsuyoshi; Tsukada, Masaru.

In: Surface Science, Vol. 306, No. 1-2, 01.04.1994, p. 42-51.

Research output: Contribution to journalArticle

Yamauchi, Jun ; Kobayashi, Katsuyoshi ; Tsukada, Masaru. / Ab initio study of Si(001)2 × 1 C chemisorption surface. In: Surface Science. 1994 ; Vol. 306, No. 1-2. pp. 42-51.
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