Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold

Literature Information

Publication Date 2013-02-11
DOI 10.1039/C3CP44471F
Impact Factor 3.676
Authors

April D. Lewoczko, Joseph J. BelBruno


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Abstract

Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. On the (111) surface, the amines, thiol and alcohol bind in the ontop site with a preference over hollow and bridge sites of 0.3 eV, 0.2 eV and 0.1 eV for methylamine, methanethiol and methanol, respectively. The effect of steps is considered on the (211) surface of gold and we find that methylamine adsorbs 0.2 eV more strongly in the step ontop site of the surface than on the (111) surface. For oxygen atom pre-coverages of 0.04–0.25 ML on the (111) surface, we find cooperative adsorption of amines and oxygen atoms. The energetic costs of adsorbate tilt from the surface normal and of rotation about the gold–heteroatom bond are compared among the studied surfaces and conditions.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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