https://doi.org/10.1007/PL00021622
On the bonding of small group 12 clusters
1
Max-Planck-Institut für Physik
komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden, Germany
2
Laboratoire de Chimie Théorique (CNRS),
Université Pierre et Marie Curie
4, place Jussieu, 75252 Paris, France
Received:
23
July
1998
Revised:
11
January
1999
Published online: 15 May 1999
Characteristic properties as well as possible differences in bonding
of small group 12 clusters 
(
, Cd, Hg; 
)
have been investigated by quantum chemical ab initio methods,
i.e., relativistic large-core pseudopotentials, core-polarization potentials and
coupled-cluster correlation treatments.
A comparison of cohesive energies and spectroscopic properties like
ionization potentials, electron affinities, and vibrational frequencies reveals a close
similarity between the clusters of Cd and Hg. For Zn clusters we observed
an exceptional increase
in stability between 
and 
. In order to get a more qualitative picture of the
covalent contributions to bonding we have calculated the electron localization function (ELF).
The ELF analysis is in accordance with the calculated spectroscopic properties and shows
predominant van der Waals interactions
with weak covalent contributions for all the cluster sizes considered.
PACS: 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
