Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu<sub>13</sub> Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu<sub>13</sub> Cluster

In this study, we report the lowest energy structure of bare Cu<sub>13</sub> 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 temper...

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Bibliographic Details
Main Authors: Cesar Castillo-Quevedo, Carlos Emiliano Buelna-Garcia, Edgar Paredes-Sotelo, Eduardo Robles-Chaparro, Edgar Zamora-Gonzalez, Martha Fabiola Martin-del-Campo-Solis, Jesus Manuel Quiroz-Castillo, Teresa del-Castillo-Castro, Gerardo Martínez-Guajardo, Aned de-Leon-Flores, Manuel Cortez-Valadez, Filiberto Ortiz-Chi, Tulio Gaxiola, Santos Jesus Castillo, Alejandro Vásquez-Espinal, Sudip Pan, Jose Luis Cabellos
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Molecules
Subjects:
nanothermodynamics
thermal population
chirality
DFT
first-principles calculations
electronic structure
Online Access:https://www.mdpi.com/1420-3049/26/18/5710

Internet

https://www.mdpi.com/1420-3049/26/18/5710

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