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Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

dc.creatorArias E.spa
dc.creatorFlorez E.spa
dc.creatorPérez-Torres J.F.spa
dc.date.accessioned2017-12-19T19:36:44Z
dc.date.available2017-12-19T19:36:44Z
dc.date.created2017
dc.identifier.issn219606
dc.identifier.urihttp://hdl.handle.net/11407/4282
dc.description.abstractA new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported. © 2017 Author(s).eng
dc.language.isoeng
dc.publisherAmerican Institute of Physics Inc.spa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85021646266&doi=10.1063%2f1.4984049&partnerID=40&md5=94f83345cd96396ea9a0d8ae262a6bf4spa
dc.sourceScopusspa
dc.titleAlgorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclustersspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationArias, E., Facultad de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.contributor.affiliationFlorez, E., Facultad de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.contributor.affiliationPérez-Torres, J.F., Facultad de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Escuela de Qumica, Universidad Industrial de Santander, Bucaramanga, Colombiaspa
dc.identifier.doi10.1063/1.4984049
dc.subject.keywordPotential energy functionseng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordStochastic systemseng
dc.subject.keywordEquilibrium structureseng
dc.subject.keywordGradient Descent methodeng
dc.subject.keywordInitial configurationeng
dc.subject.keywordMetal nanoclusterseng
dc.subject.keywordMolecular quantum chemistryeng
dc.subject.keywordNuclear positionseng
dc.subject.keywordStochastic searcheng
dc.subject.keywordValence shell electron pair repulsioneng
dc.subject.keywordNanoclusterseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractA new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported. © 2017 Author(s).eng
dc.creator.affiliationFacultad de Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.creator.affiliationEscuela de Qumica, Universidad Industrial de Santander, Bucaramanga, Colombiaspa
dc.relation.ispartofesJournal of Chemical Physicsspa
dc.relation.ispartofesJournal of Chemical Physics Volume 146, Issue 24, 28 June 2017spa
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
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dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.instnameinstname:Universidad de Medellínspa


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