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.
Highlights
Transition-metal (TM) nanoclusters have been widely studied due to their potential applications in catalysis [1,2,3], photoluminescence [4], photonics [5], magnetism [4], chirality [6], and the design of new materials [7,8]
One more Cu atom caps the pentagonal bipyramid; this capping Cu atom is responsible for the chirality of the Cu13 cluster
We explored the potential and free energy surface of the neutral Cu13 cluster with efficient cascade-type algorithm coupled to density functional theory (DFT)
Summary
Transition-metal (TM) nanoclusters have been widely studied due to their potential applications in catalysis [1,2,3], photoluminescence [4], photonics [5], magnetism [4], chirality [6], and the design of new materials [7,8]. In previous combined theoretical–experimental studies, the computed removal energies were compared with the measured photoelectron spectra in anionic Cun (n = 9, 20) clusters [21], and later, the optical absorption of small Cu clusters was presented [22]. Based on their geometry and electronic structure, atomic clusters could be characterized by magic numbers [1,23,24,25] that form highly symmetric structures, for example, icosahedron (ICO)
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