Castillo-Quevedo, CesarBuelna-Garcia, Carlos EmilianoParedes-Sotelo, EdgarRobles-Chaparro, EduardoZamora-Gonzalez, EdgarMartin-Del-campo-solis, Martha FabiolaQuiroz-Castillo, Jesus ManuelDel-Castillo-Castro, TeresaMartínez-Guajardo, GerardoDe Leon flores, AnedCortez Valadez, ManuelOrtiz Chi, FilibertoGaxiola, TulioCastillo, Santos JesusVásquez Espinal, AlejandroPan, SudipCabellos, Jose Luis2023-08-012023-08-012021-09MoleculesOpen AccessVolume 26, Issue 18September-2 2021 Article number 57101420-3049https://repositorio.unab.cl/xmlui/handle/ria/52143Indexación: ScopusIn 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.enChiralityCu13 nanoclustersDFTElectronic structureEnantiomerization energyFirst-principles calculationsGenetic algorithmNanothermodynamicsProbabilitiesThermal populationArtículoAtribución 4.0 Internacional (CC BY 4.0)10.3390/molecules26185710