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

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations'. Together they form a unique fingerprint.

  • Cite this