Bulletin of the Korean Chemical Society

  • 제14권2호
  • /
  • Pages.244-250
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  • 1993
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  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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An Extended $H\ddot{u}ckel$ Calculation on the Interaction of 1,3,5-Trithian with Ag(111) Surface

  • Park, Sang-Hyun (Department of Chemistry, Seoul National University) ;
  • Kim, Ho-Jing (Department of Chemistry, Seoul National University)
  • 발행 : 1993.04.20
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초록

The interaction of 1,3,5-trithian molecule with Ag(111) surface is studied employing Extended Huckel method. The Ag(111) surface is modeled by the three layer metal clusters composed of 43 Ag atoms. We assume that the 1,3,5-trithian is lying flat on Ag(111) surface in the chair conformation. The geometry of 1,3,5-trithian itself is assumed to be the same as in the gas phase, which is obtained through the AM1 SCF-MO calculation with full geometry optimization. The calculation for 3-fold site adsorption leads to the weakening of C-S bond, which is compatible with the observed 5 cm$^{-1}$ decrease of the C-S stretching frequency upon surface adsorption, while the on-top site adsorption leads to strengthening of C-S bond. The major component of the C-S bond of trithian is S $3p_{pi}\;(S\;3p_x+S\;3p_y)$ and therefore only the 3-fold site adsorption causes the weakening of this bond. In addition, it is found that the trithian molecule binds to the 3-fold site more strongly.

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