Modified genetic algorithms to model atomic cluster structures: CuSi clusters

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This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of Cu-silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density functional theory. For small cluster...

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Autores principales: Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Fuentealba, P., Facelli, J.C.
Formato: JOUR
Materias:
Atomic cluster structure
Genetic algorithms
copper
silicon
article
atomic particle
cluster analysis
density functional theory
energy
genetic algorithm
structure analysis
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v681_n1-3_p149_Ona
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v681_n1-3_p149_Ona
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spelling todo:paper_01661280_v681_n1-3_p149_Ona2023-10-03T15:03:31Z Modified genetic algorithms to model atomic cluster structures: CuSi clusters Oña, O. Bazterra, V.E. Caputo, M.C. Ferraro, M.B. Fuentealba, P. Facelli, J.C. Atomic cluster structure Genetic algorithms copper silicon article atomic particle cluster analysis density functional theory energy genetic algorithm structure analysis This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of Cu-silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density functional theory. For small clusters our results agree well with previously reported structures, but for larger ones new structures appear in addition to those previously found using limited local searches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium size Cu-silicon clusters. © 2004 Elsevier B.V. All rights reserved. Fil:Oña, O. 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:Ferraro, M.B. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v681_n1-3_p149_Ona
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atomic cluster structure
Genetic algorithms
copper
silicon
article
atomic particle
cluster analysis
density functional theory
energy
genetic algorithm
structure analysis
spellingShingle Atomic cluster structure
Genetic algorithms
copper
silicon
article
atomic particle
cluster analysis
density functional theory
energy
genetic algorithm
structure analysis
Oña, O.
Bazterra, V.E.
Caputo, M.C.
Ferraro, M.B.
Fuentealba, P.
Facelli, J.C.
Modified genetic algorithms to model atomic cluster structures: CuSi clusters
topic_facet Atomic cluster structure
Genetic algorithms
copper
silicon
article
atomic particle
cluster analysis
density functional theory
energy
genetic algorithm
structure analysis
description This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of Cu-silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density functional theory. For small clusters our results agree well with previously reported structures, but for larger ones new structures appear in addition to those previously found using limited local searches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium size Cu-silicon clusters. © 2004 Elsevier B.V. All rights reserved.
format JOUR
author Oña, O.
Bazterra, V.E.
Caputo, M.C.
Ferraro, M.B.
Fuentealba, P.
Facelli, J.C.
author_facet Oña, O.
Bazterra, V.E.
Caputo, M.C.
Ferraro, M.B.
Fuentealba, P.
Facelli, J.C.
author_sort Oña, O.
title Modified genetic algorithms to model atomic cluster structures: CuSi clusters
title_short Modified genetic algorithms to model atomic cluster structures: CuSi clusters
title_full Modified genetic algorithms to model atomic cluster structures: CuSi clusters
title_fullStr Modified genetic algorithms to model atomic cluster structures: CuSi clusters
title_full_unstemmed Modified genetic algorithms to model atomic cluster structures: CuSi clusters
title_sort modified genetic algorithms to model atomic cluster structures: cusi clusters
url http://hdl.handle.net/20.500.12110/paper_01661280_v681_n1-3_p149_Ona
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