Abstract: The adsorption properties of metal atoms on the hydroxyl SiO2 surface have been studied by using first-principles calculation. It is found that In and Ga atoms are weekly bound to the surface, while Fe, Co and Ni atoms are bound to both Si and O atoms with strong chemical bonds. Potential energy surface and diffusion barrier calculations show that In (Ga) can easily diffuse on the surface because of a rather small diffusion barrier(0.1—0.3 eV). The obtained results are in close agreement with recent nano- synthesis experimental results.

Keywords: 
• first principle /
• surface diffusion /
• binding energy /
• metal atom