Abstract
Using full-potential linear-muffin-tin-orbital method, we have performed molecular-dynamics simulations for the ethylene adsorption on the Si5–7-cluster surfaces. The calculations show that the most favored adsorption site is the short bridge site for Si5 cluster, with the adsorption energy 1.78 eV. The adsorption structure of ethylene molecule is similar to that of the dimer-maintained structure for C2H4+Si(100)-(2×1). It indicates that ethylene is di-σ bonded to the Si5 cluster. At the same time, the Si5 cluster reconstructs after ethylene adsorption. The three-center bond among side atoms breaks, and new bonds form. For Si6 cluster, the most favored adsorption site is the atop site on the side atom. After adsorption, Si6 cluster reconstructs from tetragonal bipyramid to edge-capped trigonal bipyramid. The short bridge is the only available site to adsorb ethylene for Si7 cluster.
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