期刊
MOLECULES
卷 26, 期 18, 页码 -出版社
MDPI
DOI: 10.3390/molecules26185710
关键词
nanothermodynamics; thermal population; chirality; DFT; first-principles calculations; electronic structure; Cu-13 nanoclusters; genetic algorithm; probabilities; enantiomerization energy
资金
- Conacyt [860052, 1008864, 1075701]
- NLHPC [ECM-02]
This study reports the lowest energy structure of bare Cu-13 nanoclusters as a pair of enantiomers at room temperature, and finds that the chiral putative global minimum strongly dominates at room temperature based on computed thermal population.
In this study, we report the lowest energy structure of bare Cu-13 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 Cu-13 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.
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