Chemisorption of Sulfur and Sulfur-Based Simple Molecules on Au(111)

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• 作者：Nora Gonzalez-Lakunza ; Nicol&aacute ; s Lorente ; André ; s Arnau
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：August 23, 2007
• 年：2007
• 卷：111
• 期：33
• 页码：12383 - 12390
• 全文大小：381K
• 年卷期：v.111,no.33(August 23, 2007)
• ISSN：1932-7455

文摘

A detailed study of the S-Au bond in different S and Au environments is presented. We find that the essentialfeatures of the S-Au bond are already contained in the simplest system, i.e., the S-Au dimer. A comparisonof S, SH, and SCH₃ adsorption on Au(111) reveals that functionalization of the S atom with -H or -CH₃influences only the adsorption geometry but not the character of the S-Au bond. On the basis of calculationsat T = 0 K using a c(4 × 2) supercell, which contains four molecules, we also conclude that no significantinteraction between adjacent molecules appears and, therefore, there is no tendency to dimerize or to formstructures energetically more favorable than the (subscribe/journals/jpccck/111/i33/eqn/jp0726586e10001.gif"> × subscribe/journals/jpccck/111/i33/eqn/jp0726586e10002.gif">)R30s/entities/deg.gif">.