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

Jun Yamauchi, Masaru Tsukada

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)58-63
ページ数6
ジャーナルApplied Surface Science
75
1-4
DOI
出版ステータスPublished - 1994 1 2
外部発表はい

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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