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

Autores
Tiznado, W.; <div class="autor_fcen" id="6254">Ona, O.B.</div>; <div class="autor_fcen" id="703">Bazterra, V.E.</div>; <div class="autor_fcen" id="1469">Caputo, M.C.</div>; <div class="autor_fcen" id="2888">Facelli, J.C.</div>; <div class="autor_fcen" id="3115">Ferraro, M.B.</div>; Fuentealba, P.
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
Versión publicada
Descripción
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.
Fil:Ona, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2005;123(21)
Materia
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
Nivel de accesibilidad
Acceso abierto
Licencia
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
snrd:HASHa41647352e4f0656d55c0a