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Issue 13, 2013
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Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold

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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.

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

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Publication details

The article was received on 11 Dec 2012, accepted on 07 Feb 2013 and first published on 11 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP44471F
Citation: Phys. Chem. Chem. Phys., 2013,15, 4707-4714
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    Impact of surface steps and oxygen pre-coverage on the adsorption of methylamine on gold

    A. D. Lewoczko and J. J. BelBruno, Phys. Chem. Chem. Phys., 2013, 15, 4707
    DOI: 10.1039/C3CP44471F

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