Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

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Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

The adsorption energetics of methanethiolate and benzenethiolate on Au(111) have been calculated using periodic density functional theory (DFT), based on the SIESTA methodology, with an internal coordinates implementation for geometry input and structure optimisation. Both molecules are covalently b...

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Bibliographic Details
Main Authors:	Ford, M., Hoft, R., Gale, Julian
Format:	Journal Article
Published:	Taylor & Francis Ltd 2006
Subjects:	Thiol adsorption Density functional theory Gold-thiol Self-assembled monolayers
Online Access:	http://hdl.handle.net/20.500.11937/13086

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