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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| Formato: | Artículo publishedVersion |
| Lenguaje: | Inglés |
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2005
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_Tiznado |
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paperaa:paper_00219606_v123_n21_p_Tiznado2023-06-12T16:43:14Z Theoretical study of the adsorption of H on Si n clusters, (n=3-10) J Chem Phys 2005;123(21) Tiznado, W. Ona, O.B. Bazterra, V.E. Caputo, M.C. Facelli, J.C. Ferraro, M.B. Fuentealba, P. 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 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. 2005 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_Tiznado |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| language |
Inglés |
| orig_language_str_mv |
eng |
| topic |
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 |
| spellingShingle |
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 Tiznado, W. Ona, O.B. Bazterra, V.E. Caputo, M.C. Facelli, J.C. Ferraro, M.B. Fuentealba, P. Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| topic_facet |
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 |
| description |
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. |
| format |
Artículo Artículo publishedVersion |
| author |
Tiznado, W. Ona, O.B. Bazterra, V.E. Caputo, M.C. Facelli, J.C. Ferraro, M.B. Fuentealba, P. |
| author_facet |
Tiznado, W. Ona, O.B. Bazterra, V.E. Caputo, M.C. Facelli, J.C. Ferraro, M.B. Fuentealba, P. |
| author_sort |
Tiznado, W. |
| title |
Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| title_short |
Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| title_full |
Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| title_fullStr |
Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| title_full_unstemmed |
Theoretical study of the adsorption of H on Si n clusters, (n=3-10) |
| title_sort |
theoretical study of the adsorption of h on si n clusters, (n=3-10) |
| publishDate |
2005 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v123_n21_p_Tiznado |
| work_keys_str_mv |
AT tiznadow theoreticalstudyoftheadsorptionofhonsinclustersn310 AT onaob theoreticalstudyoftheadsorptionofhonsinclustersn310 AT bazterrave theoreticalstudyoftheadsorptionofhonsinclustersn310 AT caputomc theoreticalstudyoftheadsorptionofhonsinclustersn310 AT facellijc theoreticalstudyoftheadsorptionofhonsinclustersn310 AT ferraromb theoreticalstudyoftheadsorptionofhonsinclustersn310 AT fuentealbap theoreticalstudyoftheadsorptionofhonsinclustersn310 |
| _version_ |
1769810318087684096 |