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An Extended $Hddot{u}ckel$ Calculation on the Interaction of 1,3,5-Trithian with Ag(111) Surface
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  • An Extended $Hddot{u}ckel$ Calculation on the Interaction of 1,3,5-Trithian with Ag(111) Surface
  • An Extended $Hddot{u}ckel$ Calculation on the Interaction of 1,3,5-Trithian with Ag(111) Surface
저자명
Park. Sang-Hyun,Kim. Ho-Jing
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1993년|14권 2호|pp.244-250 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.