Tight-binding molecular dynamics simulation of desorbed SiO molecule during the oxidation of Si(111) surface

Tight-binding molecular dynamics calculations have been carried out to stud y the SiO desorption at high temperature during the oxidation of Si(111) su rface. In our model, the on-top site of SiO at the Si(111) surface was heat ed partially on purpose. The high wagging and stretching energies related t o 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. Th e SiO molecule desorbed at the thermal equilibrium state which is in agreem ent with the experimental results.