Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

Al-4(2-) was the first discovered sigma + pi aromatic all-metal cluster. In the present work we analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers of related M2N22- (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C-2v) and trans...

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Detalles Bibliográficos
Autores: Islas, Rafael, Poater i Teixidor, Jordi, Matito i Gras, Eduard, Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2012
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/8669
Acceso en línea:http://hdl.handle.net/10256/8669
Access Level:acceso embargado
Palabra clave:Hidrocarburs aromàtics policíclics
Polycyclic aromatic hydrocarbons
Funcional de densitat, Teoria del
Density functionals
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spelling Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithmIslas, RafaelPoater i Teixidor, JordiMatito i Gras, EduardSolà i Puig, MiquelHidrocarburs aromàtics policíclicsPolycyclic aromatic hydrocarbonsFuncional de densitat, Teoria delDensity functionalsAl-4(2-) was the first discovered sigma + pi aromatic all-metal cluster. In the present work we analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers of related M2N22- (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C-2v) and trans (D-2h) isomers of the M2N22- clusters. For such purpose, we start by performing the search of the global minimum for each cluster through the Gradient Embedded Genetic Algorithm (GEGA). Energy decomposition analyses and the calculated magnetic-and electronic-based aromaticity criteria of the lowest-lying isomers help to understand the nature of the bonding and the origin of the stability of the global minima. Such methodology should allow guiding future molecular design strategiesThe authors are grateful to the Research Executive Agency of the European Research Council for financial support through the PIRSES-GA-2009-247671 project of the FP7-PEOPLE-2009-IRSES program. RI thanks the same organization for the postdoctoral fellowship received from the same project. Moreover, the following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project numbers CTQ2011-23156/BQU and CTQ2011-25086/BQU), the Generalitat de Catalunya (project number 2009SGR637 and Xarxa de Referencia en Quimica Teorica i Computacional), and the FEDER fund (European Fund for Regional Development) for the grant UNGI08-4E-003. Excellent service by the Centre de Serveis Cientifics i Academics de Catalunya (CESCA) is gratefully acknowledged. The authors also are grateful to the computer resources, technical expertise, and assistance provided by the Barcelona Supercomputing Center - Centro Nacional de Supercomputacion. Support for the research of M. Sola was received through the ICREA Academia 2009 prize for excellence in research funded by the DIUE of the Generalitat de Catalunya. E.M. acknowledges financial support of the EU under the Marie Curie Career Integration grant (PCI09-GA-2011-294240) and the Beatriu de Pinos program from AGAUR for the postdoctoral grant (BP_B_00236). J. P. acknowledges the MICINN for the Ramon y Cajal contract. Helpful comments from Dr. Ferran Feixas are greatly acknowledgedRoyal Society of ChemistryMinisterio de Ciencia e Innovación (Espanya)Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recercainfoinfo2012info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/8669http://hdl.handle.net/10256/8669© Physical Chemistry Chemical Physics, 2012, vo. 14, núm. 43, p. 14850-14859Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c2cp42210ginfo:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/eissn/1463-9084info:eu-repo/grantAgreement/MICINN//CTQ2011-23156info:eu-repo/grantAgreement/MICINN//CTQ2011-25086AGAUR/2009-2014/2009 SGR-637info:eu-repo/grantAgreement/EC/FP7/294240info:eu-repo/grantAgreement/EC/FP7/247671Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/86692026-05-29T05:05:01Z
dc.title.none.fl_str_mv Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
title Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
spellingShingle Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
Islas, Rafael
Hidrocarburs aromàtics policíclics
Polycyclic aromatic hydrocarbons
Funcional de densitat, Teoria del
Density functionals
title_short Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
title_full Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
title_fullStr Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
title_full_unstemmed Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
title_sort Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
dc.creator.none.fl_str_mv Islas, Rafael
Poater i Teixidor, Jordi
Matito i Gras, Eduard
Solà i Puig, Miquel
author Islas, Rafael
author_facet Islas, Rafael
Poater i Teixidor, Jordi
Matito i Gras, Eduard
Solà i Puig, Miquel
author_role author
author2 Poater i Teixidor, Jordi
Matito i Gras, Eduard
Solà i Puig, Miquel
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
dc.subject.none.fl_str_mv Hidrocarburs aromàtics policíclics
Polycyclic aromatic hydrocarbons
Funcional de densitat, Teoria del
Density functionals
topic Hidrocarburs aromàtics policíclics
Polycyclic aromatic hydrocarbons
Funcional de densitat, Teoria del
Density functionals
description Al-4(2-) was the first discovered sigma + pi aromatic all-metal cluster. In the present work we analyze the molecular structure, relative stability, and aromaticity of lowest-lying isomers of related M2N22- (M and N = B, Al, and Ga) clusters, with special emphasis devoted to the cis (C-2v) and trans (D-2h) isomers of the M2N22- clusters. For such purpose, we start by performing the search of the global minimum for each cluster through the Gradient Embedded Genetic Algorithm (GEGA). Energy decomposition analyses and the calculated magnetic-and electronic-based aromaticity criteria of the lowest-lying isomers help to understand the nature of the bonding and the origin of the stability of the global minima. Such methodology should allow guiding future molecular design strategies
publishDate 2012
dc.date.none.fl_str_mv 2012
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/8669
http://hdl.handle.net/10256/8669
url http://hdl.handle.net/10256/8669
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c2cp42210g
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/eissn/1463-9084
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086
AGAUR/2009-2014/2009 SGR-637
info:eu-repo/grantAgreement/EC/FP7/294240
info:eu-repo/grantAgreement/EC/FP7/247671
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv © Physical Chemistry Chemical Physics, 2012, vo. 14, núm. 43, p. 14850-14859
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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