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Issue 38, 2009
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Cistrans conversion of the CH3S–Au–SCH3 complex on Au(111)

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Abstract

The RS–Au–SR complex (RS– being an alkylthiolate group) has been determined to be an important structural motif at the interface of self-assembled monolayers (SAMs) of thiolate on gold. We investigate the conversion between two stable configurations (cis and trans) of the CH3S–Au–SCH3 complex on Au(111) by applying density functional theory. We show that this cistrans conversion has a barrier of only 0.5 eV, indicating that the two geometrical isomers can easily interchange on Au(111) to facilitate packing of the CH3S–Au–SCH3 complexes on Au(111). We further examine how this conversion connects two stable structural models recently predicted for the well known c(4 × 2) superstructure of SAMs on Au(111).

Graphical abstract: Cis–trans conversion of the CH3S–Au–SCH3 complex on Au(111)

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Publication details

The article was received on 12 Feb 2009, accepted on 26 Jun 2009 and first published on 27 Jul 2009


Article type: Paper
DOI: 10.1039/B902966D
Citation: Phys. Chem. Chem. Phys., 2009,11, 8601-8605
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    Cistrans conversion of the CH3S–Au–SCH3 complex on Au(111)

    D. Jiang and S. Dai, Phys. Chem. Chem. Phys., 2009, 11, 8601
    DOI: 10.1039/B902966D

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