Alkali-metal ion in rare gas clusters: global minima
G. Bilalbegovic
TL;DR
This study investigates the global minimum structures of heteronuclear clusters composed of one alkali-metal ion and up to 79 rare gas atoms using basin-hopping Monte Carlo optimization.
Contribution
It applies a combined Lennard-Jones and Mason-Schamp potential approach to identify stable configurations of ion-rare gas clusters.
Findings
The alkali-metal ion is always inside the cluster starting from eight atoms.
The method effectively finds global minima for clusters up to 79 atoms.
Structural insights into ion positioning within rare gas clusters.
Abstract
Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms interact with the Lennard-Jones potential, whereas the interaction between a neutral atom and an ion impurity is given by the Mason-Schamp potential. Starting from eight rare gas atoms the alkali-metal ion is always inside a cluster.
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