Ionization potentials and charge localization in small charged group 12 clusters

International audienceFor small size, the cluster X n 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 X + n (X ++ n). The first and second ionization potentials of X n 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 X ++ n are discussed. The energy curves versus the bond length for Hg ++ 2 , Cd ++ 2 and Zn ++ 2 have been determined. The hole(s) in charged clusters X + n and X ++ n for 2≤n≤7 is (are) mainly delocalized, except for Hg + n with n≥4 where the hole is localized on 2 or 3 sites