title: Theoretical study of the adsorption of H on Si n clusters, (n=3-10).
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 SinH (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.
authors.affiliation: Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. willtiz@ciq.uchile.cl
authors.forename: William
authors.initials: W
authors.lastname: Tiznado
authors.forename: Ofelia B
authors.initials: OB
authors.lastname: Oña
authors.forename: Víctor E
authors.initials: VE
authors.lastname: Bazterra
authors.forename: María C
authors.initials: MC
authors.lastname: Caputo
authors.forename: Julio C
authors.initials: JC
authors.lastname: Facelli
authors.forename: Marta B
authors.initials: MB
authors.lastname: Ferraro
authors.forename: Patricio
authors.initials: P
authors.lastname: Fuentealba
mesh_terms: D000327:Adsorption; D000465:Algorithms; D001665:Binding Sites; D006859:Hydrogen / Q000737:chemistry*; D008962:Models, Theoretical; D012825:Silicon / Q000737:chemistry*
chemical_list: D006859:Hydrogen; D012825:Silicon