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

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 th...

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Detalles Bibliográficos
Autores principales: Oña, Ofelia Beatriz, Bazterra, Víctor Eduardo, Caputo, María Cristina, Facelli, Julio César, Ferraro, Marta Beatriz
Publicado: 2005
Materias:
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
Algorithms
Binding Sites
Models, Theoretical
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n21_p_Tiznado
http://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_Tiznado
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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