Theoretical study of<b><i>n</i></b>-alkane adsorption on metal surfaces
Yoshitada MorikawaCenter for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, Building 307, DK-2800 Lyngby, DenmarkHisao IshiiResearch Institute of Electrical Communication, Tohoku University, 2-1-1, Katahira, Aoba-ku, Sendai 980-8577, JapanKazuhiko SekiResearch Center for Materials Science, Institute for Advanced Research, and Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
2004en
ABI
Аннотация
The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.
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