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Ionization potentials and charge localization in small charged group 12 clusters

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Abstract

For small size, the cluster Xn with X = Hg, Cd or Zn displays a van der Waals bond. A model Hamiltonian has been proposed for the singly (doubly) ionized van der Waals clusters Xn+ (Xn++). The first and second ionization potentials of Xn have been calculated. A good agreement is obtained with the available experiment values of the first ionization potential of mercury and cadmium. The stability and the metastability of Xn++ are discussed. The energy curves versus the bond length for Hg2++, Cd2++ and Zn2++ have been determined. The hole(s) in charged clusters Xn+ and Xn++ for 2 ≤ n ≤ 7 is (are) mainly delocalized, except for Hgn+ with n ≥ 4 where the hole is localized on two or three sites.

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Correspondence to René Jean Tarento.

Additional information

Contribution to the Topical Issue “Dynamics of Systems on the Nanoscale (2018)”, edited by Ilko Bald, Ilia A. Solov’yov, Nigel J. Mason and Andrey V. Solov’yov.

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Tarento, R.J. Ionization potentials and charge localization in small charged group 12 clusters. Eur. Phys. J. D 73, 260 (2019). https://doi.org/10.1140/epjd/e2019-100134-4

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