Theoretical study of the adsorption of H on Si n clusters, (n=3-10)

William Tiznado, Ofelia B. Ona, Víctor E. Bazterra, María C. Caputo, Julio C. Facelli, Marta B. Ferraro, Patricio Fuentealba

Resultado de la investigación: Article

21 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Número de artículo214302
PublicaciónJournal of Chemical Physics
Volumen123
N.º21
DOI
EstadoPublished - 19 dic 2005

Huella dactilar

Silicon
Hydrogen
Adsorption
adsorption
Isomers
Genetic algorithms
Binding Sites
silicon
genetic algorithms
Atoms
hydrogen atoms
isomers
hydrogen
predictions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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), [214302]. https://doi.org/10.1063/1.2128675
Tiznado, William ; Ona, Ofelia B. ; Bazterra, Víctor E. ; Caputo, María C. ; Facelli, Julio C. ; Ferraro, Marta B. ; Fuentealba, Patricio. / Theoretical study of the adsorption of H on Si n clusters, (n=3-10). En: Journal of Chemical Physics. 2005 ; Vol. 123, N.º 21.
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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.",
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Tiznado, W, Ona, OB, Bazterra, VE, Caputo, MC, Facelli, JC, Ferraro, MB & Fuentealba, P 2005, 'Theoretical study of the adsorption of H on Si n clusters, (n=3-10)', Journal of Chemical Physics, vol. 123, n.º 21, 214302. https://doi.org/10.1063/1.2128675

Theoretical study of the adsorption of H on Si n clusters, (n=3-10). / Tiznado, William; Ona, Ofelia B.; Bazterra, Víctor E.; Caputo, María C.; Facelli, Julio C.; Ferraro, Marta B.; Fuentealba, Patricio.

En: Journal of Chemical Physics, Vol. 123, N.º 21, 214302, 19.12.2005.

Resultado de la investigación: Article

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T1 - Theoretical study of the adsorption of H on Si n clusters, (n=3-10)

AU - Tiznado, William

AU - Ona, Ofelia B.

AU - Bazterra, Víctor E.

AU - Caputo, María C.

AU - Facelli, Julio C.

AU - Ferraro, Marta B.

AU - Fuentealba, Patricio

PY - 2005/12/19

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Tiznado W, Ona OB, Bazterra VE, Caputo MC, Facelli JC, Ferraro MB y otros. Theoretical study of the adsorption of H on Si n clusters, (n=3-10). Journal of Chemical Physics. 2005 dic 19;123(21). 214302. https://doi.org/10.1063/1.2128675