Title:	CH3CN on Si(001) : adsorption geometries and electronic structure
Authors:	Miotto, Ronei Oliveira, M. C. Pinto, M. M. León-Pérez, F. de Ferraz, Armando Corbani
Assunto::	Silício Adsorção Estrutura eletrônica
Issue Date:	Jun-2004
Publisher:	Sociedade Brasileira de Física
Citation:	MIOTTO, R. et al. CH3CN on Si(001): adsorption geometries and electronic structure. Brazilian Journal of Physics, v. 34, n. 2b, p. 690-691, jun. 2004. DOI: https://doi.org/10.1590/S0103-97332004000400045. Disponível em: https://www.scielo.br/j/bjp/a/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.
Abstract:	In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Our first-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C<FONT FACE=Symbol>º</FONT>N group with an adsorption energy around 35 kcal/mol, close to the 30 kcal/mol estimated by Tao and co-workers. The electronic structure and the surface states calculated for the adsorbed system are also discussed.
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/nBzDNz93Wr39mPtVYJmzyBw/?lang=en#. Acesso em: 10 set. 2021.
DOI:	https://dx.doi.org/10.1590/S0103-97332004000400045
Appears in Collections:	Artigos publicados em periódicos e afins

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