Predicting structural models for silicon clusters

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dc.contributor.authorZacharias, Carlos Renato
dc.contributor.authorLemes, Maurício Ruv
dc.contributor.authorDal Pino Júnior, Arnaldo
dc.contributor.authorOrcero, David Santo
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionITA
dc.contributor.institutionUniv Malaga
dc.date.accessioned2014-05-20T15:22:38Z
dc.date.available2014-05-20T15:22:38Z
dc.date.issued2003-05-01
dc.description.abstractThis article introduces an efficient method to generate structural models for medium-sized silicon clusters. Geometrical information obtained from previous investigations of small clusters is initially sorted and then introduced into our predictor algorithm in order to generate structural models for large clusters. The method predicts geometries whose binding energies are close (95%) to the corresponding value for the ground-state with very low computational cost. These predictions can be used as a very good initial guess for any global optimization algorithm. As a test case, information from clusters up to 14 atoms was used to predict good models for silicon clusters up to 20 atoms. We believe that the new algorithm may enhance the performance of most optimization methods whenever some previous information is available. (C) 2003 Wiley Periodicals, Inc.en
dc.description.affiliationUNESP, Guaratingueta, SP, Brazil
dc.description.affiliationITA, CTA, Sao Jose Dos Campos, Brazil
dc.description.affiliationUniv Malaga, E-29071 Malaga, Spain
dc.description.affiliationUnespUNESP, Guaratingueta, SP, Brazil
dc.format.extent869-875
dc.identifierhttp://dx.doi.org/10.1002/jcc.10199
dc.identifier.citationJournal of Computational Chemistry. Hoboken: John Wiley & Sons Inc., v. 24, n. 7, p. 869-875, 2003.
dc.identifier.doi10.1002/jcc.10199
dc.identifier.issn0192-8651
dc.identifier.urihttp://hdl.handle.net/11449/33581
dc.identifier.wosWOS:000182499000008
dc.language.isoeng
dc.publisherWiley-Blackwell
dc.relation.ispartofJournal of Computational Chemistry
dc.relation.ispartofjcr3.221
dc.relation.ispartofsjr1,201
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectclassifier systempt
dc.subjectoptimizationpt
dc.subjectclusterpt
dc.subjectstructural modelspt
dc.subjectgenetic algorithmpt
dc.titlePredicting structural models for silicon clustersen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderWiley-Blackwell
unesp.author.lattes9733039885138526[1]
unesp.author.orcid0000-0003-0409-0181[1]

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