Journal article
Unrestricted hartfree-fock calculation of the ionization-potential of small HGN clusters
Publication Details
Authors: | Aligia, A.; Garcia, M.; Bennemann, K. |
Publisher: | EDITIONS PHYSIQUE |
Publication year: | 1993 |
Journal: | European Physical Society Letters |
Pages range : | 177-182 |
Volume number: | 21 |
Start page: | 177 |
End page: | 182 |
Number of pages: | 6 |
ISSN: | 0295-5075 |
Abstract
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) approximately 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.
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) approximately 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.
