Título :	A theoretical study of acrylonitrile adsorption on Si(001)
Autor :	León-Pérez, F. de Miotto, Ronei Ferraz, Armando Corbani
Assunto::	Silício Adsorção
Fecha de publicación :	jun-2004
Editorial :	Sociedade Brasileira de Física
Citación :	LEÓN-PÉREZ, F. de; MIOTTO, R.; FERRAZ, A. C. A theoretical study of acrylonitrile adsorption on Si(001). Brazilian Journal of Physics, v. 34, n. 2b, p. 708-710, jun. 2004. DOI: https://doi.org/10.1590/S0103-97332004000400052. Disponível em: https://www.scielo.br/j/bjp/a/kGdvV3YDMDKQjwQ8kddhtRx/?lang=en#. Acesso em: 10 set. 2021.
Abstract:	The present work is a comparative study of possible adsorption structures of the conjugated molecule acrylonitrile on Si(001) employing the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory. In the recent literature it is proposed the interaction of acrylonitrile with Si(001) through a cycloaddition reaction of the cyano group, in competition with the bounding of the two outer atoms of the molecule skeleton with the Si dimer in cross-dimer and cross-trench geometries; between other geometries like which correspond the reaction of the C = C bond with a Si dimer. Starting from a large number of configurations our calculations favor the planar cycloaddition through the terminal N and C atoms on the Si dimer. In this way we explain the electronic and vibrational features obtained experimentally.
Licença::	Brazilian Journal of Physics - This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY NC). Fonte: https://www.scielo.br/j/bjp/a/kGdvV3YDMDKQjwQ8kddhtRx/?lang=en#. Acesso em: 10 set. 2021.
DOI:	https://dx.doi.org/10.1590/S0103-97332004000400052
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