4.6 Article

Gold-Thiolate Complexes Form a Unique c(4 x 2) Structure on Au(111)

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JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 41, 页码 15940-15942

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AMER CHEMICAL SOC
DOI: 10.1021/jp807196u

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  1. Swedish Research Council and the Academy of Finland

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On the basis of density functional theory calculations, the structure of alkylthiolates on Au(111) at saturation coverage is presented. A structure that consists of RSAuSR units is energetically preferred over previous suggestions and is consistent with the experimentally observed c(4 x 2) superstructure. Augmented with recent advances concerning the structure of thiolate-protected Au nanoparticles, the present results provide a unified view of thiolate bonding to An surfaces.

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