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...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Taylor & Francis Ltd
2006
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/13086 |