title: Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface.
abstract: Adsorption of H2, C2H2, C2H4, and CO onto a Si(100)-(2x1) surface has been treated theoretically using Si(12n - 3)H(8n + 4) (n = 1-4) clusters. The energy density analysis (EDA) proposed by Nakai has been adopted to examine surface-molecule interactions for different cluster sizes. EDA results for the largest model cluster Si45H36 have shown that the adsorption-induced energy density variation in Si atoms decays with distance from the adsorption site. Analysis of this decay, which can be carried out using the EDA technique, is important because it enables verification of the reliability of the model cluster used. In the cases of H2, C2H2, C2H4, and CO adsorption onto the Si(100)-(2x1) surface, it is found that at least a Si21H20 cluster is necessary to treat the surface-molecule interaction with chemical accuracy.
authors.affiliation: Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan. nakai@waseda.jp
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
authors.forename: Michio
authors.initials: M
authors.lastname: Katouda
authors.forename: Yoshiumi
authors.initials: Y
authors.lastname: Kawamura