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Issue 4, 2013
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Density functional theory study of the structure and vibrational modes of acrylonitrile adsorbed on Cu(100)

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Abstract

We present a theoretical study of the structure and vibrations of acrylonitrile adsorbed on a Cu(100) metal surface. Simulations have been carried out by means of the density functional theory adopting periodic boundary conditions and including van der Waals dispersion forces. The two most stable structures (which are almost degenerate in energy) correspond to the molecule adsorbed parallel to the metal surface. In both geometries, the vinyl (C[double bond, length as m-dash]C) and the cyano (C[triple bond, length as m-dash]N) groups are the anchorage sites to the surface atoms. Low energy transition barriers allow fast isomerization between both structures. Molecular adsorption shifts some of their vibrational frequencies with respect to the gas phase, mainly the C[double bond, length as m-dash]C and the C[triple bond, length as m-dash]N stretching modes, in agreement with recent experimental measurements [Tornero et al., Phys. Chem. Chem. Phys., 2011, 13, 8475].

Graphical abstract: Density functional theory study of the structure and vibrational modes of acrylonitrile adsorbed on Cu(100)

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Article information


Submitted
24 Jul 2012
Accepted
08 Nov 2012
First published
08 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 1288-1295
Article type
Paper

Density functional theory study of the structure and vibrational modes of acrylonitrile adsorbed on Cu(100)

S. Díaz-Tendero, M. Alcamí and F. Martín, Phys. Chem. Chem. Phys., 2013, 15, 1288
DOI: 10.1039/C2CP42542D

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