Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study

The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo...

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Detalles Bibliográficos
Autores principales:	Oña, O.B., Ferraro, M.B., Facelli, J.C.
Formato:	JOUR
Materias:	copper-silicon clusters genetic algorithms global optimisation Density functional theory Genetic algorithms Global optimization Structural optimization Density functional theory studies Endohedral clusters Energy calculation Global optimisation Modified genetic algorithms Nanotechnology research Parallel genetic algorithms Silicon clusters Clustering algorithms
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_08927022_v37_n8_p678_Ona
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_08927022_v37_n8_p678_Ona
record_format	dspace
spelling	todo:paper_08927022_v37_n8_p678_Ona2023-10-03T15:41:40Z Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study Oña, O.B. Ferraro, M.B. Facelli, J.C. copper-silicon clusters genetic algorithms global optimisation Density functional theory Genetic algorithms Global optimization Structural optimization Density functional theory studies Endohedral clusters Energy calculation Global optimisation Modified genetic algorithms Nanotechnology research Parallel genetic algorithms Silicon clusters Clustering algorithms The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo and endo absorption of Cu in Sin clusters and showed that, for n larger than 9, it is possible to find endohedral clusters. Unfortunately, no global searches have confirmed this observation, which is based on local optimisations of plausible structures. Here, we use parallel genetic algorithms (GAs), as implemented in our modified genetic algorithms (MGAC) software, directly coupled with density functional theory energy calculations to show that the global search of CuSin cluster structures does not find endohedral clusters for n8 but finds them for n10. © 2011 Taylor & Francis. Fil:Oña, O.B. 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_08927022_v37_n8_p678_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	copper-silicon clusters genetic algorithms global optimisation Density functional theory Genetic algorithms Global optimization Structural optimization Density functional theory studies Endohedral clusters Energy calculation Global optimisation Modified genetic algorithms Nanotechnology research Parallel genetic algorithms Silicon clusters Clustering algorithms
spellingShingle	copper-silicon clusters genetic algorithms global optimisation Density functional theory Genetic algorithms Global optimization Structural optimization Density functional theory studies Endohedral clusters Energy calculation Global optimisation Modified genetic algorithms Nanotechnology research Parallel genetic algorithms Silicon clusters Clustering algorithms Oña, O.B. Ferraro, M.B. Facelli, J.C. Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
topic_facet	copper-silicon clusters genetic algorithms global optimisation Density functional theory Genetic algorithms Global optimization Structural optimization Density functional theory studies Endohedral clusters Energy calculation Global optimisation Modified genetic algorithms Nanotechnology research Parallel genetic algorithms Silicon clusters Clustering algorithms
description	The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo and endo absorption of Cu in Sin clusters and showed that, for n larger than 9, it is possible to find endohedral clusters. Unfortunately, no global searches have confirmed this observation, which is based on local optimisations of plausible structures. Here, we use parallel genetic algorithms (GAs), as implemented in our modified genetic algorithms (MGAC) software, directly coupled with density functional theory energy calculations to show that the global search of CuSin cluster structures does not find endohedral clusters for n8 but finds them for n10. © 2011 Taylor & Francis.
format	JOUR
author	Oña, O.B. Ferraro, M.B. Facelli, J.C.
author_facet	Oña, O.B. Ferraro, M.B. Facelli, J.C.
author_sort	Oña, O.B.
title	Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
title_short	Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
title_full	Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
title_fullStr	Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
title_full_unstemmed	Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
title_sort	transition from exo to endo cu absorption in cusin clusters: a genetic algorithms density functional theory study
url	http://hdl.handle.net/20.500.12110/paper_08927022_v37_n8_p678_Ona
work_keys_str_mv	AT onaob transitionfromexotoendocuabsorptionincusinclustersageneticalgorithmsdensityfunctionaltheorystudy AT ferraromb transitionfromexotoendocuabsorptionincusinclustersageneticalgorithmsdensityfunctionaltheorystudy AT facellijc transitionfromexotoendocuabsorptionincusinclustersageneticalgorithmsdensityfunctionaltheorystudy
_version_	1807324365143932928

Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study

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