TY - JOUR
T1 - Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface
AU - Yamada, Aruba
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Teraishi, Kazuo
AU - Salai Cheettu Ammal, S.
AU - Kubo, Momoji
AU - Nakamura, Kazutaka G.
AU - Kitajima, Masahiro
AU - Miyamoto, Akira
PY - 1999
Y1 - 1999
N2 - Tight-binding molecular dynamics calculations have been carried out to study the SiO desorption at high temperature during the oxidation of Si(111) surface. In our model, the on-top site of SiO at the Si(111) surface was heated partially on purpose. The high wagging and stretching energies related to the SiO are considered to be the origin of SiO desorption for the present calculations. Vibrational frequencies at the oxygen adsorption site on Si(111) surface and both rovibrational and translational energies of desorbed SiO molecule were calculated and compared with the experimental results. The SiO molecule desorbed at the thermal equilibrium state which is in agreement with the experimental results.
AB - Tight-binding molecular dynamics calculations have been carried out to study the SiO desorption at high temperature during the oxidation of Si(111) surface. In our model, the on-top site of SiO at the Si(111) surface was heated partially on purpose. The high wagging and stretching energies related to the SiO are considered to be the origin of SiO desorption for the present calculations. Vibrational frequencies at the oxygen adsorption site on Si(111) surface and both rovibrational and translational energies of desorbed SiO molecule were calculated and compared with the experimental results. The SiO molecule desorbed at the thermal equilibrium state which is in agreement with the experimental results.
KW - Desorption
KW - Oxidation
KW - Rovibrational state
KW - SiO
KW - Tight-binding molecular dynamics
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U2 - 10.1143/jjap.38.2434
DO - 10.1143/jjap.38.2434
M3 - Article
AN - SCOPUS:0000246283
VL - 38
SP - 2434
EP - 2437
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 4 B
ER -