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Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters

Aligia, A. A.
Garcia, Martin E.
Bennemann, K. H.

The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

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@article{urn:nbn:de:hebis:34-2008063022327,
  author    ={Aligia, A. A. and Garcia, Martin E. and Bennemann, K. H.},
  title    ={Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1993}
}