Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study

The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors [1-3] have postulated that there is a transition betwe...

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Autores principales:	Oña, O.B., Ferraro, M.B., Facelli, J.C.
Formato:	CONF
Materias:	Copper-silicon clusters Genetic algorithms Global optimization Building blockes Cluster structure Endohedral clusters Energy calculation Global search Metal silicon Nano device Nanotechnology research Parallel genetic algorithms Silicon clusters Absorption Biofuels Coatings Density functional theory Fluidics Nanotechnology Optimization Renewable energy resources Silicon Clustering algorithms
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_97814398_v3_n_p324_Ona
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_97814398_v3_n_p324_Ona
record_format	dspace
spelling	todo:paper_97814398_v3_n_p324_Ona2023-10-03T16:43:14Z Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study Oña, O.B. Ferraro, M.B. Facelli, J.C. Copper-silicon clusters Genetic algorithms Global optimization Building blockes Cluster structure Endohedral clusters Energy calculation Global search Metal silicon Nano device Nanotechnology research Parallel genetic algorithms Silicon clusters Absorption Biofuels Coatings Density functional theory Fluidics Genetic algorithms Global optimization Nanotechnology Optimization Renewable energy resources Silicon Clustering algorithms The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors [1-3] have postulated that there is a transition between exo to endo absorption of Cu in Sinclusters and showed that for n larger than 9 it is possible to find endohedral clusters. Unfortunately, no global searchers have confirmed this observation based on plausible structures. Here we use our parallel Genetic Algorithms (GA), [4,5] as implemented in our MGAC software, [6-8] directly coupled with DFT energy calculations to show that the global search of SinCu cluster structures does not find endohedral clusters for n < 8 and finds them for n = 10. 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. CONF info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_97814398_v3_n_p324_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 optimization Building blockes Cluster structure Endohedral clusters Energy calculation Global search Metal silicon Nano device Nanotechnology research Parallel genetic algorithms Silicon clusters Absorption Biofuels Coatings Density functional theory Fluidics Genetic algorithms Global optimization Nanotechnology Optimization Renewable energy resources Silicon Clustering algorithms
spellingShingle	Copper-silicon clusters Genetic algorithms Global optimization Building blockes Cluster structure Endohedral clusters Energy calculation Global search Metal silicon Nano device Nanotechnology research Parallel genetic algorithms Silicon clusters Absorption Biofuels Coatings Density functional theory Fluidics Genetic algorithms Global optimization Nanotechnology Optimization Renewable energy resources Silicon Clustering algorithms Oña, O.B. Ferraro, M.B. Facelli, J.C. Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
topic_facet	Copper-silicon clusters Genetic algorithms Global optimization Building blockes Cluster structure Endohedral clusters Energy calculation Global search Metal silicon Nano device Nanotechnology research Parallel genetic algorithms Silicon clusters Absorption Biofuels Coatings Density functional theory Fluidics Genetic algorithms Global optimization Nanotechnology Optimization Renewable energy resources Silicon Clustering algorithms
description	The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors [1-3] have postulated that there is a transition between exo to endo absorption of Cu in Sinclusters and showed that for n larger than 9 it is possible to find endohedral clusters. Unfortunately, no global searchers have confirmed this observation based on plausible structures. Here we use our parallel Genetic Algorithms (GA), [4,5] as implemented in our MGAC software, [6-8] directly coupled with DFT energy calculations to show that the global search of SinCu cluster structures does not find endohedral clusters for n < 8 and finds them for n = 10.
format	CONF
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 SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
title_short	Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
title_full	Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
title_fullStr	Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
title_full_unstemmed	Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study
title_sort	transition from exo to endo cu absorption in sincu clusters: a genetic algorithms density functional theory (dft) study
url	http://hdl.handle.net/20.500.12110/paper_97814398_v3_n_p324_Ona
work_keys_str_mv	AT onaob transitionfromexotoendocuabsorptioninsincuclustersageneticalgorithmsdensityfunctionaltheorydftstudy AT ferraromb transitionfromexotoendocuabsorptioninsincuclustersageneticalgorithmsdensityfunctionaltheorydftstudy AT facellijc transitionfromexotoendocuabsorptioninsincuclustersageneticalgorithmsdensityfunctionaltheorydftstudy
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Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study

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