A Theoretical Study of Si Chemisorption on Ru(001) Surface

Abstract

A Theoretical Study of Si Chemisorption on Ru(001) SurfaceBY PAN WEI (a), X,G. GONG (a, b), and ZHENG QING QI (a)The embedded cluster model is used to study the electronic structure of Si chemisorption on Ru (001) surface, within the framework of local-density theory regime. The Kohn-Sham equation is solved self-consistently using the discrete variational method. The most possible adsorbed site of Si is obtained by calculating the adhesive energy for two positions. The distributions of Si 3s, Si 3p, and Ru 4d orbitals are clearly identified by our calculations. The interaction between Si adatom and Ru(001) surface and its influence on the d-d interatomic interaction of Ru atoms are also discussed.