Cis-trans conversion of the CH3S-Au-SCH3 complex on Au(111)

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Physical Chemistry Chemical Physics

DOI:https://doi.org/10.1039/b902966d· OSTI ID:967126

Jiang, Deen ^[1]; Dai, Sheng ^[1]

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1. ORNL

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 CH{sub 3}S-Au-SCH{sub 3} complex on Au(111) by applying density functional theory. We show that this cis-trans 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 CH{sub 3}S-Au-SCH{sub 3} complexes on Au(111). We further examine how this conversion connects two stable structural models recently predicted for the well known c(4 x 2) superstructure of SAMs on Au(111).

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 967126
• Journal Information: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics Journal Issue: 38 Vol. 11; ISSN 1463-9076
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DENSITY FUNCTIONAL METHOD
GOLD COMPLEXES
ISOMERS
MOLECULAR MODELS
ORGANIC SULFUR COMPOUNDS
PHASE TRANSFORMATIONS