Diffusion of the Linear CH3S-Au-SCH3 Complex on Au(111) from First Principles

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp810404n· OSTI ID:963001

Jiang, Deen ^[1]; Dai, Sheng ^[1]

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1. ORNL

Recent experimental and computational advances have clearly established the importance of the linear alkylthiolate-Au-alkylthiolate (RS-Au-SR) complex at the interface between the thiolate groups and the gold surface. By using density functional theory-based first principles method, here we show that the elementary diffusion step of this linear complex on Au(111) has a barrier of only {approx}0.5 eV in the case of methylthiolate, indicating great mobility of the linear complex on Au(111). The role of this low barrier in the formation of a self-assembled monolayer of thiolate groups in the form of RS-Au-SR on Au(111) is discussed.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 963001
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 9 Vol. 113; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DENSITY FUNCTIONAL METHOD
DIFFUSION
GOLD
GOLD COMPLEXES
ORGANIC SULFUR COMPOUNDS