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Article

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

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Departamento de Fundamentos del Conocimiento, Centro Universitario del Norte, Universidad de Guadalajara, Carretera Federal No. 23, Km. 191, C.P., Colotlán 46200, Jalisco, Mexico
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Departamento de Investigación en Polímeros y Materiales, Edificio 3G, Universidad de Sonora, Hermosillo 83000, Sonora, Mexico
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Organización Científica y Tecnológica del Desierto, Hermosillo 83150, Sonora, Mexico
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Departamento de Ciencias Químico Biologicas, Edificio 5A, Universidad de Sonora, Hermosillo 83000, Sonora, Mexico
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Departamento de Bienestar y Desarrollo Sustentable, Centro Universitario del Norte, Universidad de Guadalajara, Carretera Federal No. 23, Km. 191, C.P., Colotlán 46200, Jalisco, Mexico
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Unidad Académica de Ciencias Químicas, Área de Ciencias de la Salud, Universidad Autónomade Zacatecas, Km. 6 Carretera Zacatecas-Guadalajara s/n, Ejido La Escondida C.P., Zacatecas 98160, Zac, Mexico
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Departamento de Investigación en Física, Edificio 3M, Universidad de Sonora, Hermosillo 83000, Sonora, Mexico
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CONACYT-Universidad Juárez Autónoma de Tabasco, Centro de Investigación de Ciencia y Tecnología Aplicada de Tabasco, Cunduacán 86690, Tabasco, Mexico
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Facultad de Ciencias Físico-Matemáticas de la Universidad Autónoma de Sinaloa, Culiacán 80010, Sinaloa, Mexico
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Computational and Theoretical Chemistry Group Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Republica 498, Santiago 8370035, Chile
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Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Guankui Long, Giuseppe Cirillo and Hom Nath Dhakal
Molecules 2021, 26(18), 5710; https://doi.org/10.3390/molecules26185710
Received: 25 July 2021 / Revised: 2 September 2021 / Accepted: 17 September 2021 / Published: 21 September 2021
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. View Full-Text
Keywords: nanothermodynamics; thermal population; chirality; DFT; first-principles calculations; electronic structure; Cu13 nanoclusters; genetic algorithm; probabilities; enantiomerization energy nanothermodynamics; thermal population; chirality; DFT; first-principles calculations; electronic structure; Cu13 nanoclusters; genetic algorithm; probabilities; enantiomerization energy
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MDPI and ACS Style

Castillo-Quevedo, C.; Buelna-Garcia, C.E.; Paredes-Sotelo, E.; Robles-Chaparro, E.; Zamora-Gonzalez, E.; Martin-del-Campo-Solis, M.F.; Quiroz-Castillo, J.M.; del-Castillo-Castro, T.; Martínez-Guajardo, G.; de-Leon-Flores, A.; Cortez-Valadez, M.; Ortiz-Chi, F.; Gaxiola, T.; Castillo, S.J.; Vásquez-Espinal, A.; Pan, S.; Cabellos, J.L. Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster. Molecules 2021, 26, 5710. https://doi.org/10.3390/molecules26185710

AMA Style

Castillo-Quevedo C, Buelna-Garcia CE, Paredes-Sotelo E, Robles-Chaparro E, Zamora-Gonzalez E, Martin-del-Campo-Solis MF, Quiroz-Castillo JM, del-Castillo-Castro T, Martínez-Guajardo G, de-Leon-Flores A, Cortez-Valadez M, Ortiz-Chi F, Gaxiola T, Castillo SJ, Vásquez-Espinal A, Pan S, Cabellos JL. Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster. Molecules. 2021; 26(18):5710. https://doi.org/10.3390/molecules26185710

Chicago/Turabian Style

Castillo-Quevedo, Cesar, Carlos E. Buelna-Garcia, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Edgar Zamora-Gonzalez, Martha F. Martin-del-Campo-Solis, Jesus M. Quiroz-Castillo, Teresa del-Castillo-Castro, Gerardo Martínez-Guajardo, Aned de-Leon-Flores, Manuel Cortez-Valadez, Filiberto Ortiz-Chi, Tulio Gaxiola, Santos J. Castillo, Alejandro Vásquez-Espinal, Sudip Pan, and Jose L. Cabellos. 2021. "Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster" Molecules 26, no. 18: 5710. https://doi.org/10.3390/molecules26185710

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