Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases

Two new efficient methods for finding stable atomic clusters are introduced in this work. A purely algebraic and geometrical approach based on shape analysis provides a consistent set for optimization of structures which converge to local and global low-energy configurations. A second proposal based...

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Fecha de publicación:
2019
Institución:
Universidad de Medellín
Repositorio:
Repositorio UDEM
Idioma:
eng
OAI Identifier:
oai:repository.udem.edu.co:11407/5713
Acceso en línea:
http://hdl.handle.net/11407/5713
Palabra clave:
Equilibrium Structures
Metal Nanoclusters
Atomic beams
Engineering research
Metal analysis
Nanoclusters
Stochastic models
Stochastic systems
Equilibrium structures
Geometrical approaches
Low energy configurations
Low energy structures
Metal nanoclusters
New efficient method
Shape analysis method
Stochastic search
Structural optimization
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http://purl.org/coar/access_right/c_16ec
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oai_identifier_str oai:repository.udem.edu.co:11407/5713
network_acronym_str REPOUDEM2
network_name_str Repositorio UDEM
repository_id_str
spelling 20192020-04-29T14:53:45Z2020-04-29T14:53:45Z17426588http://hdl.handle.net/11407/571310.1088/1742-6596/1247/1/012008Two new efficient methods for finding stable atomic clusters are introduced in this work. A purely algebraic and geometrical approach based on shape analysis provides a consistent set for optimization of structures which converge to local and global low-energy configurations. A second proposal based on the Thompson theory gives also candidate structures which became in equilibrium faster than the standard stochastic search models. The performance of the approaches is compared in three metal atomic clusters involving magic numbers. Both methods find the global and local low-energy structures reported in literature, but also obtain new structures. For Cu8, Ag8 and Ag18 the shape analysis method provides more structures than the approach based on Thompson theory. © Published under licence by IOP Publishing Ltd.engInstitute of Physics PublishingFacultad de Ciencias BásicasFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85071067150&doi=10.1088%2f1742-6596%2f1247%2f1%2f012008&partnerID=40&md5=66252114745e8a27a26ebc5bfff5b48412471Jin, R., Zeng, C., Zhou, M., Chen, Y., (2016) Chem. Rev., 116 (18), p. 10346Wilcoxon, J.P., Abrams, B.L., (2006) Chem. Soc. Rev., 35 (11), p. 1162Guzmán-Ramírez, G., Aguilera-Granja, F., Robles, J., (2010) Eur. Phys. J. D, 57 (1), p. 49Kabir, M., Mookerjee, A., (2004) Phys. Rev. A, 69 (4)Wang, S., Liu, Z.P., Lu, J., Fan, K.N., (2007) Acta Chimica Sinica, 23 (12), p. 1831. , 65Darby, S., Mortimer-Jones, T.V., Johnstone, R.L., Robert, C., (2002) J. Chem. Phys, 116 (4), p. 1536Fernández, E.M., Soler, J.M., Balbás, L.C., (2004) Phys. Rev. B, 70 (16)Wales, J., Scheraga, H.A., (1999) Science, 285 (5432), p. 1368Arias, E., Florez, E., Pérez-Torres, J.F., (2017) J. Chem. Phys., 146 (24)Nhat, P.V., Si, N.T., Nguyen, M.T., (2018) J. Mol. Mod., 24 (8), p. 209. , 29Le, H.L., Kendall, D.G., (1993) Ann. Statist., 21 (3), p. 1225Frisch, M.J., (2009) Gaussian 09, Revision E.01, , (Wallingford, CT: Gaussian Inc.)Journal of Physics: Conference SeriesEquilibrium StructuresMetal NanoclustersAtomic beamsEngineering researchMetal analysisNanoclustersStochastic modelsStochastic systemsEquilibrium structuresGeometrical approachesLow energy configurationsLow energy structuresMetal nanoclustersNew efficient methodShape analysis methodStochastic searchStructural optimizationTwo Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study casesConference Paperinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1Arias, E., Facultad de Ciencias Básicas, Universidad de Medellin, Medellin, Colombia; Caro-Lopera, F.J., Facultad de Ciencias Básicas, Universidad de Medellin, Medellin, Colombia; Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellin, Medellin, Colombia; Pérez-Torres, J.F., Escuela de Quimica, Universidad Industrial de Santander, Bucaramanga, Colombiahttp://purl.org/coar/access_right/c_16ecArias E.Caro-Lopera F.J.Flórez E.Pérez-Torres J.F.11407/5713oai:repository.udem.edu.co:11407/57132020-05-27 16:31:52.026Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co
dc.title.none.fl_str_mv Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
title Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
spellingShingle Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
Equilibrium Structures
Metal Nanoclusters
Atomic beams
Engineering research
Metal analysis
Nanoclusters
Stochastic models
Stochastic systems
Equilibrium structures
Geometrical approaches
Low energy configurations
Low energy structures
Metal nanoclusters
New efficient method
Shape analysis method
Stochastic search
Structural optimization
title_short Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
title_full Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
title_fullStr Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
title_full_unstemmed Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
title_sort Two Novel Approaches Based on the Thompson Theory and Shape Analysis for Determination of Equilibrium Structures of Nanoclusters: Cu8, Ag8 and Ag18 as study cases
dc.subject.none.fl_str_mv Equilibrium Structures
Metal Nanoclusters
Atomic beams
Engineering research
Metal analysis
Nanoclusters
Stochastic models
Stochastic systems
Equilibrium structures
Geometrical approaches
Low energy configurations
Low energy structures
Metal nanoclusters
New efficient method
Shape analysis method
Stochastic search
Structural optimization
topic Equilibrium Structures
Metal Nanoclusters
Atomic beams
Engineering research
Metal analysis
Nanoclusters
Stochastic models
Stochastic systems
Equilibrium structures
Geometrical approaches
Low energy configurations
Low energy structures
Metal nanoclusters
New efficient method
Shape analysis method
Stochastic search
Structural optimization
description Two new efficient methods for finding stable atomic clusters are introduced in this work. A purely algebraic and geometrical approach based on shape analysis provides a consistent set for optimization of structures which converge to local and global low-energy configurations. A second proposal based on the Thompson theory gives also candidate structures which became in equilibrium faster than the standard stochastic search models. The performance of the approaches is compared in three metal atomic clusters involving magic numbers. Both methods find the global and local low-energy structures reported in literature, but also obtain new structures. For Cu8, Ag8 and Ag18 the shape analysis method provides more structures than the approach based on Thompson theory. © Published under licence by IOP Publishing Ltd.
publishDate 2019
dc.date.accessioned.none.fl_str_mv 2020-04-29T14:53:45Z
dc.date.available.none.fl_str_mv 2020-04-29T14:53:45Z
dc.date.none.fl_str_mv 2019
dc.type.eng.fl_str_mv Conference Paper
dc.type.coarversion.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv 17426588
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/11407/5713
dc.identifier.doi.none.fl_str_mv 10.1088/1742-6596/1247/1/012008
identifier_str_mv 17426588
10.1088/1742-6596/1247/1/012008
url http://hdl.handle.net/11407/5713
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.isversionof.none.fl_str_mv https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071067150&doi=10.1088%2f1742-6596%2f1247%2f1%2f012008&partnerID=40&md5=66252114745e8a27a26ebc5bfff5b484
dc.relation.citationvolume.none.fl_str_mv 1247
dc.relation.citationissue.none.fl_str_mv 1
dc.relation.references.none.fl_str_mv Jin, R., Zeng, C., Zhou, M., Chen, Y., (2016) Chem. Rev., 116 (18), p. 10346
Wilcoxon, J.P., Abrams, B.L., (2006) Chem. Soc. Rev., 35 (11), p. 1162
Guzmán-Ramírez, G., Aguilera-Granja, F., Robles, J., (2010) Eur. Phys. J. D, 57 (1), p. 49
Kabir, M., Mookerjee, A., (2004) Phys. Rev. A, 69 (4)
Wang, S., Liu, Z.P., Lu, J., Fan, K.N., (2007) Acta Chimica Sinica, 23 (12), p. 1831. , 65
Darby, S., Mortimer-Jones, T.V., Johnstone, R.L., Robert, C., (2002) J. Chem. Phys, 116 (4), p. 1536
Fernández, E.M., Soler, J.M., Balbás, L.C., (2004) Phys. Rev. B, 70 (16)
Wales, J., Scheraga, H.A., (1999) Science, 285 (5432), p. 1368
Arias, E., Florez, E., Pérez-Torres, J.F., (2017) J. Chem. Phys., 146 (24)
Nhat, P.V., Si, N.T., Nguyen, M.T., (2018) J. Mol. Mod., 24 (8), p. 209. , 29
Le, H.L., Kendall, D.G., (1993) Ann. Statist., 21 (3), p. 1225
Frisch, M.J., (2009) Gaussian 09, Revision E.01, , (Wallingford, CT: Gaussian Inc.)
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
rights_invalid_str_mv http://purl.org/coar/access_right/c_16ec
dc.publisher.none.fl_str_mv Institute of Physics Publishing
dc.publisher.program.none.fl_str_mv Facultad de Ciencias Básicas
dc.publisher.faculty.none.fl_str_mv Facultad de Ciencias Básicas
publisher.none.fl_str_mv Institute of Physics Publishing
dc.source.none.fl_str_mv Journal of Physics: Conference Series
institution Universidad de Medellín
repository.name.fl_str_mv Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv repositorio@udem.edu.co
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