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

研究成果: Article査読

27 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)4893-4900
ページ数8
ジャーナルJournal of Chemical Physics
121
10
DOI
出版ステータスPublished - 2004 9 8

ASJC Scopus subject areas

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

フィンガープリント 「Energy density analysis of cluster size dependence of surface-molecule interactions: H<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H <sub>4</sub>, and CO adsorption onto Si(100)-(2×1) surface」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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