First principle calculations of hexyl thiolate monolayer on Au(111)
Applied Surface Science(2015)
摘要
•The molecular chains, monolayer and the adsorption system are all self-assembly system.•The electron density shows that the molecular orientation of the admolecule is not symmetrical.•There are three stable monolayers on the Au(111) surface in the top and bridge sites.
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关键词
63.20.dk,81.16.Dn
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