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Abstract:

A recently proposed local Fukui function is used to predict the binding site of atomic hydrogen on silicon clusters. To validate the predictions, an extensive search for the more stable Sin H (n=3-10) clusters has been done using a modified genetic algorithm. In all cases, the isomer predicted by the Fukui function is found by the search, but it is not always the most stable one. It is discussed that in the cases where the geometrical structure of the bare silicon cluster suffers a considerable change due to the addition of one hydrogen atom, the situation is more complicated and the relaxation effects should be considered. © 2005 American Institute of Physics.

Registro:

Documento: Artículo
Título:Theoretical study of the adsorption of H on Si n clusters, (n=3-10)
Autor:Tiznado, W.; Ona, O.B.; Bazterra, V.E.; Caputo, M.C.; Facelli, J.C.; Ferraro, M.B.; Fuentealba, P.
Filiación:Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón 1, 1428 Buenos Aires, Argentina
Center for High Performance Computing, University of Utah, Salt Lake City, UT 84112-0190, United States
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
Palabras clave:Fukui function; Relaxation effects; Silicon clusters; Adsorption; Genetic algorithms; Hydrogen; Relaxation processes; Silicon; Atomic physics; hydrogen; silicon; adsorption; algorithm; article; binding site; chemistry; theoretical model; Adsorption; Algorithms; Binding Sites; Hydrogen; Models, Theoretical; Silicon
Año:2005
Volumen:123
Número:21
DOI: http://dx.doi.org/10.1063/1.2128675
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:hydrogen, 12385-13-6, 1333-74-0; silicon, 7440-21-3; Hydrogen, 1333-74-0; Silicon, 7440-21-3
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v123_n21_p_Tiznado.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n21_p_Tiznado

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Citas:

---------- APA ----------
Tiznado, W., Ona, O.B., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Ferraro, M.B. & Fuentealba, P. (2005) . Theoretical study of the adsorption of H on Si n clusters, (n=3-10). Journal of Chemical Physics, 123(21).
http://dx.doi.org/10.1063/1.2128675
---------- CHICAGO ----------
Tiznado, W., Ona, O.B., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Ferraro, M.B., et al. "Theoretical study of the adsorption of H on Si n clusters, (n=3-10)" . Journal of Chemical Physics 123, no. 21 (2005).
http://dx.doi.org/10.1063/1.2128675
---------- MLA ----------
Tiznado, W., Ona, O.B., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Ferraro, M.B., et al. "Theoretical study of the adsorption of H on Si n clusters, (n=3-10)" . Journal of Chemical Physics, vol. 123, no. 21, 2005.
http://dx.doi.org/10.1063/1.2128675
---------- VANCOUVER ----------
Tiznado, W., Ona, O.B., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Ferraro, M.B., et al. Theoretical study of the adsorption of H on Si n clusters, (n=3-10). J Chem Phys. 2005;123(21).
http://dx.doi.org/10.1063/1.2128675