Me. Garcia et al., CALCULATION OF THE ELECTRONIC-PROPERTIES OF NEUTRAL AND IONIZED DIVALENT-METAL CLUSTERS, Zeitschrift fur Physik. D, Atoms, molecules and clusters, 26(1-4), 1993, pp. 293-295
The electronic properties of neutral and ionized divalent-metal cluste
rs have been studied using a microscopic theory, which takes into acco
unt the interplay between van der Waals (vdW) and covalent bonding in
the neutral clusters, and the competition between hole delocalization
and polarization energy in the ionized clusters. By calculating the gr
ound-state energies of neutral and ionized Hg(n) clusters, we determin
e the size dependence of the bond character and the ionization potenti
al I(p)(n). For neutral Hg(n) clusters we obtain a transition from van
der Waals to covalent behaviour at the critical size n(c) is similar
to 10-20 atoms. Results for I(p)(Hg(n)) with n less-than-or-equal-to 2
0 are in good agreement with experiments, and suggest that small Hg(n)
+ clusters can be viewed as consisting of a positive trimer core Hg3surrounded by n - 3 polarized neutral atoms.