https://doi.org/10.1140/epjd/e2003-00014-0
A correlation study of small silver clusters
Department of Physics, The University of Texas at Arlington, P.O. Box 19059, Arlington, Texas 76019, USA
Corresponding author: a akr@uta.edu
Received:
16
April
2002
Revised:
12
September
2002
Published online:
21
January
2003
The formalisms of many body perturbation theory and coupled cluster theory have been used to study the electronic and geometric structures of neutral, cationic, and anionic small silver clusters. Hay-Wadt relativistic effective core potentials replacing the twenty-eight core electrons and a Gaussian basis set have been used. Topologically different clusters and clusters belonging to different symmetry groups have been identified and studied in detail. Full geometry optimizations have been carried out at four different correlated levels of theories. Ionization potentials, electron affinities, and fragmentation energies of the optimized clusters have been compared with other experimental and theoretical results available in the literature. No convergence problems are encountered at the various levels of correlated theories. This is noteworthy since it has been claimed in the literature that for d elements the MP series does not converge very well.
PACS: 71.15.Nc – Total energy and cohesive energy calculations / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
