Headgroup dimerization in methanethiol monolayers on the Au(111) surface: a density functional theory study

Details Headgroup dimerization in methanethiol monolayers on the Au(111) surface: a density functional theory study Headgroup dimerization in methanethiol monolayers on the Au(111) surface: a density functional theory study

2007-07-02

arxiv.org/abs/0707.0278v1

Physics

Condensed Matter

Materials Science

6 pages, 2 figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.76.075408

A long-standing controversy related to the dimer pattern formed by S atoms in methanethiol ($CH_{3}SH$) on the Au(111) surface has been resolved using density functional theory. For the first time, dimerization of methanethiol adsorbates on the Au(111) surface is established by computational modeling. For methylthiolate ($CH_{3}S$), it is shown that the S atoms do not dimerize at high coverage but reveal a dimer pattern at intermediate coverage. Molecular dynamics simulation at high coverage demonstrates that the observed dialkyl disulfide species are formed during the desorption process, and thus are not attached to the surface.

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