A THEORETICAL-STUDY OF SI CHEMISORPTION ON RU(001) SURFACE

The embedded cluster model is used to study the electronic structure o f Si chemisorption on Ru(001) surface, within the framework of local-d ensity theory regime. The Kohn-Sham equation is solved self-consistent ly using the discrete variational method. The most possible adsorbed s ite of Si is obtained by calculating the adhesive energy for two posit ions. The distributions of Si 3s, Si 3p, and Ru 4d orbitals are clearl y identified by our calculations, The interaction between Si adatom an d Ru(001) surface and its influence on the d-d interatomic interaction of Ru atoms are also discussed.