https://doi.org/10.1140/epjd/e2019-100134-4
Regular Article
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:
12
March
2019
Received in final form:
4
November
2019
Published online:
17
December
2019
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.
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.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2019
