Effects of temperature on enantiomerization energy and distribution of isomers in the chiral cu13 cluster

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dc.contributor.authorCastillo-Quevedo, Cesar
dc.contributor.authorBuelna-Garcia, Carlos Emiliano
dc.contributor.authorParedes-Sotelo, Edgar
dc.contributor.authorRobles-Chaparro, Eduardo
dc.contributor.authorZamora-Gonzalez, Edgar
dc.contributor.authorMartin-Del-campo-solis, Martha Fabiola
dc.contributor.authorQuiroz-Castillo, Jesus Manuel
dc.contributor.authorDel-Castillo-Castro, Teresa
dc.contributor.authorMartínez-Guajardo, Gerardo
dc.contributor.authorDe Leon flores, Aned
dc.contributor.authorCortez Valadez, Manuel
dc.contributor.authorOrtiz Chi, Filiberto
dc.contributor.authorGaxiola, Tulio
dc.contributor.authorCastillo, Santos Jesus
dc.contributor.authorVásquez Espinal, Alejandro
dc.contributor.authorPan, Sudip
dc.contributor.authorCabellos, Jose Luis
dc.date.accessioned2023-08-01T18:54:11Z
dc.date.available2023-08-01T18:54:11Z
dc.date.issued2021-09
dc.descriptionIndexación: Scopuses
dc.description.abstractIn this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.es
dc.description.urihttps://www.mdpi.com/1420-3049/26/18/5710
dc.identifier.citationMoleculesOpen AccessVolume 26, Issue 18September-2 2021 Article number 5710es
dc.identifier.doi10.3390/molecules26185710
dc.identifier.issn1420-3049
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52143
dc.language.isoenes
dc.publisherMDPIes
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectChiralityes
dc.subjectCu13 nanoclusterses
dc.subjectDFTes
dc.subjectElectronic structurees
dc.subjectEnantiomerization energyes
dc.subjectFirst-principles calculationses
dc.subjectGenetic algorithmes
dc.subjectNanothermodynamicses
dc.subjectProbabilitieses
dc.subjectThermal populationes
dc.titleEffects of temperature on enantiomerization energy and distribution of isomers in the chiral cu13 clusteres
dc.typeArtículoes
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