Ionization potentials and charge localization in small charged group 12 clusters★
Laboratoire de Physique des Solides, CNRS UMR 8502, Univ. Paris-Sud, Université de Paris-Saclay, 91405 Orsay Cedex, France
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Received in final form: 4 November 2019
Published online: 17 December 2019
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.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2019