Modelling of benzene-1,4-dithiol on a Au(1 1 1) surface期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Modelling of benzene-1,4-dithiol on a Au(1 1 1) surface

Affiliation:	1. Department of Chemistry, Padova University and INSTM, 35131 Padova, Italy;2. Departamento de Química Inorgánica e Ingeniería Química, Universidad de Córdoba, 14071 Córdoba, Spain;3. CNR-IENI and INSTM, Department of Chemistry, Padova University, 35131 Padova, Italy;4. Department of Physics and Astronomy, Padova University, 35131 Padova, Italy;1. Department of Mathematics, University of Toronto, 40 St. George St.Toronto, ON M5S 2E4, Canada;2. School of Mathematics, Geogia Institute of Technology, 686 Cherry St. Atlanta, GA 30332, USA

Abstract:	The bonding of benzene-1,4-dithiol to a Au(1 1 1) surface is studied using a Au₂₅–SC₆H₄SH model. We find that the most favorable structure has the S directly above an Au atom, i.e., an on-top site. If the molecule is constrained to be perpendicular to the surface, the on-top site is the least favorable site and the threefold hollow is the most favorable one.

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