Modified genetic algorithms to model atomic cluster structures: CuSi clusters

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, Ofelia Beatriz, Bazterra, Víctor Eduardo, Caputo, María Cristina, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	2004
Materias:	Atomic cluster structure Genetic algorithms copper silicon article atomic particle cluster analysis density functional theory energy genetic algorithm structure analysis
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v681_n1-3_p149_Ona 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	paper:paper_01661280_v681_n1-3_p149_Ona
record_format	dspace
spelling	paper:paper_01661280_v681_n1-3_p149_Ona2023-06-08T15:15:23Z Modified genetic algorithms to model atomic cluster structures: CuSi clusters Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César 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. 2004 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v681_n1-3_p149_Ona 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, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César 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.
author	Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César
author_facet	Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César
author_sort	Oña, Ofelia Beatriz
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
publishDate	2004
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v681_n1-3_p149_Ona http://hdl.handle.net/20.500.12110/paper_01661280_v681_n1-3_p149_Ona
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_version_	1768546624127107072

Modified genetic algorithms to model atomic cluster structures: CuSi clusters

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