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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 6
BKCSDE 12(6)
June 20, 1991

Title	The Electronic Structure of Methanethiol Adsorbed on Silver Surface: An Extended Huckel Study
Author	Sungu Hwang, Yun Hee Jang, Hojing Kim*
Keywords
Abstract	The adsorption of methanethiol on a Ag(100) surface has been studied with Extended Huckel calculation in the cluster approximation of the substrate. Since it has been known that methanethiol is chemisorbed dissociatively on silver surface by rupture of S-H bond, the methanethiolate radical is taken as adsorbate. Of the various adsorption sites, the 4-fold hollow site is preferred. The methanethiolate radical is mainly adsorbed via its 2e orbital. The charge transfer from metal to this level leads to the C-S bond weakening, which is consistent with the red shift of C-S stretching mode in surface enhanced Raman (SER) spectrum.
Page	635 - 643
Full Text	PDF

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