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Alkali-metal ion in rare gas clusters: global minima

G. Bilalbegovic
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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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G. Bilalbegovic. 2002-12-08. Alkali-metal ion in rare gas clusters: global minima. https://doi.org/10.1016/s0375-9601(02)01798-x

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