title: Inward diffusion of oxygen on a silicon surface
abstract: Cluster computations with the density functional theory were performed to clarify the diffusion mechanism of an O atom adsorbed on a Si surface. The activation energy required for the oxygen diffusion into the Si substrate is estimated to be 1.6 eV, which is fairly small compared to oxygen diffusion within a Si crystal. The presence of a surface dangling bond is responsible for the lowering of the activation energy, assisting the generation of an intermediate which is involved in the rearrangement of the Si-O connections. Adsorption of another O atom on the Si surface appears to further enhance the inward oxygen diffusion.
authors.affiliation: Faculty of Pharmaceutical Sciences, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan.
authors.initials: T
authors.lastname: Hoshino
authors.initials: Y
authors.lastname: Nishioka