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

Literature Information

Publication Date 2009-07-27
DOI 10.1039/B902966D
Impact Factor 3.676
Authors

De-en Jiang


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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 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 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).

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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