Diffusion of adsorbate atoms on the reconstructed Si(111) surface

SURFACE SCIENCE

卷:396

Letter

Cho, KJ ; Kaxiras, E

关键词: alkaline earth metals;    alkali metals;    density functional calculations;    gallium;    germanium;    silicon;    surface diffusion;   

DOI  :  10.1016/S0039-6028(97)00848-0

来源: Elsevier

【 摘 要 】

We study the adsorption and diffusion of foreign atoms with different valences (K, Mg, Ga: Gel on the reconstructed Si(111) surface using density functional theory total-energy calculations. We End that the stable adsorption sites for all the adsorbate atoms considered are high-coordination surface sites (T-4-type, H-3-type or B-2-type) rather than the surface dangling bond sites (T-1 or adatom T-4 site) as might have been expected from simple bond-counting arguments. We also examine the surface diffusion paths and find that the adsorbate atoms, depending on their interaction with the surface, experience certain restrictions in their motion which we refer to as intermittent diffusion. These results help elucidate a number of experimental observations. (C) 1998 Elsevier Science B.V.

【 授权许可】

Free