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The initial oxidation processes on the Si(001) surface are theoretically investigated by using molecular dynamics (MD) simulations based on the first-principles (FP)/molecular mechanical (MM) hybrid method. Combinations of several representative positions and directions of the incident oxygen molecule are employed as the initial configuration of the oxygen molecule. The backbond oxidation process...
Despite the fact that remarkable progress has been made in the determination of the static atomic structures of Si surfaces, the kinetic and dynamic aspects of these surfaces are not yet well understood. A brief review is gives on the theoretical studies of kinetic and dynamic properties based on first-principles computer simulations, focusing on the initial stage of homoepitaxial crystal growth on...
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