TY - JOUR
T1 - Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations
AU - Yamauchi, Jun
AU - Tsukada, Masaru
PY - 1994/1/2
Y1 - 1994/1/2
N2 - 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.
AB - 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.
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U2 - 10.1016/0169-4332(94)90136-8
DO - 10.1016/0169-4332(94)90136-8
M3 - Article
AN - SCOPUS:0028758870
VL - 75
SP - 58
EP - 63
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
IS - 1-4
ER -