UNRESTRICTED HARTREE-FOCK CALCULATION OF THE IONIZATION-POTENTIAL OF SMALL HGN CLUSTERS

被引：5

作者：

ALIGIA, AA ^{[1
]}

GARCIA, ME ^{[1
]}

BENNEMANN, KH ^{[1
]}

机构：

[1] FREE UNIV BERLIN,INST THEORET PHYS,W-1000 BERLIN 33,GERMANY

来源：

EUROPHYSICS LETTERS | 1993年 / 21卷 / 02期

关键词：

D O I：

10.1209/0295-5075/21/2/010

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：177 / 182

页数：6

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