Effects of temperature on enantiomerization energy and distribution of isomers in the chiral cu13 cluster
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Archivos
Fecha
2021-09
Profesor/a Guía
Facultad/escuela
Idioma
en
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MDPI
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Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
In 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.
Notas
Indexación: Scopus
Palabras clave
Chirality, Cu13 nanoclusters, DFT, Electronic structure, Enantiomerization energy, First-principles calculations, Genetic algorithm, Nanothermodynamics, Probabilities, Thermal population
Citación
MoleculesOpen AccessVolume 26, Issue 18September-2 2021 Article number 5710
DOI
10.3390/molecules26185710