TY - JOUR
T1 - Ab initio study of Si(001)2 × 1 C chemisorption surface
AU - Yamauchi, Jun
AU - Kobayashi, Katsuyoshi
AU - Tsukada, Masaru
N1 - Funding Information:
We are indebted to Dr. K. Shiraishi, Dr. 0. Sugino and Dr. S. Watanabe for providing us with the LDA band calculationp rogram,o n which our first-principlesm olecular dynamicsp rogram is based,t he subroutineso f the conjugateg radient method and the pseudopotentialsW. e would like to thank ProfessorN . Shimaa nd ProfessorT . Nakayamaf or useful discussionsa nd advice.N u-merical calculationsw ere performed on the Hi-tachi HITAC-S820 at the Computer Center of the University of Tokyo and at Canon, Inc. This work was supported in part by a Grant-in-Aid from the Ministry of Education,S ciencea nd Culture, Japan.
PY - 1994/4/1
Y1 - 1994/4/1
N2 - 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.
AB - 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.
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U2 - 10.1016/0039-6028(94)91183-5
DO - 10.1016/0039-6028(94)91183-5
M3 - Article
AN - SCOPUS:0028418566
SN - 0039-6028
VL - 306
SP - 42
EP - 51
JO - Surface Science
JF - Surface Science
IS - 1-2
ER -