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Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

2021; Multidisciplinary Digital Publishing Institute; Volume: 26; Issue: 18 Linguagem: Inglês

10.3390/molecules26185710

1433-1373

César Castillo-Quevedo, Carlos Emiliano Buelna-García, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Edgar Oswaldo Zamora-González, Martha Fabiola Martín-del-Campo-Solís, Jesús Manuel Quiroz‐Castillo, T. del Castillo-Castro, Gerardo Martínez‐Guajardo, Aned de-León-Flores, M. Cortez-Valadez, Filiberto Ortíz‐Chi, Tulio Gaxiola, S. J. Castillo, Alejandro Vásquez‐Espinal, Sudip Pan, José Luis Cabellos,

Crystallography and molecular interactions

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.