Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60

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This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular orbital program is used to find stable atomic cluster structures. The struct...

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Autores principales: Oña, O., Bazterra, V.E., Caputo, M.C., Facelli, J.C., Fuentealba, P., Ferraro, M.B.
Formato: JOUR
Materias:
Crystal atomic structure
Genetic algorithms
Global optimization
Probability density function
Atomic cluster structures
Medium-sized silicon clusters
Silicon clusters
Structural motifs
Semiconducting silicon
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10502947_v73_n5_p_Ona
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_10502947_v73_n5_p_Ona2023-10-03T15:59:48Z Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60 Oña, O. Bazterra, V.E. Caputo, M.C. Facelli, J.C. Fuentealba, P. Ferraro, M.B. Crystal atomic structure Genetic algorithms Global optimization Probability density function Atomic cluster structures Medium-sized silicon clusters Silicon clusters Structural motifs Semiconducting silicon This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular orbital program is used to find stable atomic cluster structures. The structures selected by the GA-MSINDO method were further optimized using the density functional theory (DFT). This combination of GA-MSINDO global optimization followed by DFT local optimization proves to be very effective for searching the structures of medium-size Si clusters. For most of the clusters studied here we report different structures with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters. © 2006 The American Physical Society. 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: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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10502947_v73_n5_p_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 Crystal atomic structure
Genetic algorithms
Global optimization
Probability density function
Atomic cluster structures
Medium-sized silicon clusters
Silicon clusters
Structural motifs
Semiconducting silicon
spellingShingle Crystal atomic structure
Genetic algorithms
Global optimization
Probability density function
Atomic cluster structures
Medium-sized silicon clusters
Silicon clusters
Structural motifs
Semiconducting silicon
Oña, O.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Fuentealba, P.
Ferraro, M.B.
Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
topic_facet Crystal atomic structure
Genetic algorithms
Global optimization
Probability density function
Atomic cluster structures
Medium-sized silicon clusters
Silicon clusters
Structural motifs
Semiconducting silicon
description This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium-size silicon clusters. This is the third report in which a GA coupled with the MSINDO semiempirical molecular orbital program is used to find stable atomic cluster structures. The structures selected by the GA-MSINDO method were further optimized using the density functional theory (DFT). This combination of GA-MSINDO global optimization followed by DFT local optimization proves to be very effective for searching the structures of medium-size Si clusters. For most of the clusters studied here we report different structures with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters. © 2006 The American Physical Society.
format JOUR
author Oña, O.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Fuentealba, P.
Ferraro, M.B.
author_facet Oña, O.
Bazterra, V.E.
Caputo, M.C.
Facelli, J.C.
Fuentealba, P.
Ferraro, M.B.
author_sort Oña, O.
title Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
title_short Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
title_full Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
title_fullStr Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
title_full_unstemmed Modified genetic algorithms to model cluster structures in medium-sized silicon clusters: Si18 - Si60
title_sort modified genetic algorithms to model cluster structures in medium-sized silicon clusters: si18 - si60
url http://hdl.handle.net/20.500.12110/paper_10502947_v73_n5_p_Ona
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