Effects of temperature on enantiomerization energy and distribution of isomers in the chiral cu13 cluster

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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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.

Original languageEnglish
Article number5710
JournalMolecules
Volume26
Issue number18
DOIs
StatePublished - 1 Sep 2021

Bibliographical note

Funding Information:
C.E.B.-G. thanks Conacyt for a scholarship (860052). E.P.-S. thanks Conacyt for a scholarship (1008864). E.R.-C. thanks Conacyt for a scholarship (1075701). We are grateful to Carmen Heras and L.C.C. Daniel Mendoza for granting us access to their clusters and computational support. Computational resources for this work were provided by the High-Performance Computing Area of the University of Sonora. We are also grateful to the computational chemistry laboratory for providing computational resources, ELBAKYAN, and PAKAL supercomputers. Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).

Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

  • Chirality
  • Cu nanoclusters
  • DFT
  • Electronic structure
  • Enantiomerization energy
  • First-principles calculations
  • Genetic algorithm
  • Nanothermodynamics
  • Probabilities
  • Thermal population

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