Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H 4, and CO adsorption onto Si(100)-(2×1) surface

Hiromi Nakai, Michio Katouda, Yoshiumi Kawamura

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27 Citations (Scopus)

Abstract

The adsorption of H2, C2H2, C 2H4 and CO molecule onto a Si(100)-(2×1) surface was studied. The surface-molecule interactions for different cluster size were examined by the energy density analysis (EDA). It was found that at least a Si21H20 cluster was necessary to treat the surface-molecule interaction with chemical accuracy in the cases of H 2, C2H2, C2H4 and CO absorption onto the Si(100)-(2×1) surface. The applicability and reproducibility of the EDA technique in cis, trans-enol isomerization, proton transfer reactions and internal methyl rotations was also reported.

Original languageEnglish
Pages (from-to)4893-4900
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number10
DOIs
Publication statusPublished - 2004 Sep 8

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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