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: Contribución a una revistaArtículorevisión exhaustiva

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 originalInglés
Número de artículo214302
PublicaciónJournal of Chemical Physics
Volumen123
N.º21
DOI
EstadoPublicada - 2005

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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