Eur. Phys. J. D 18, 327-333 (2002)
https://doi.org/10.1140/epjd/e20020037

Density functional calculations for shell closures in Mg clusters

¹ Departament de Física, Universitat de les Illes Balears, 07071 Palma de Mallorca, Spain
² Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, 91058 Erlangen, Germany
³ Laboratoire de Physique Quantique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France

Corresponding author: ^a dfslsc4@clust.uib.es

Received: 3 July 2001
Revised: 29 October 2001
Published online: 15 March 2002

Abstract

Motivated by recent measurements on Mg clusters we discuss the electronic structure and shell closures of these type of systems in the framework of self-consistent mean fields derived from density-functional theory. The ionic background is treated at different levels of refinement: spherical jellium model, and the spherically-averaged-pseudo-potential scheme (SAPS) with local as well as non-local pseudo-potentials. The ionic positions in SAPS are optimized using a Metropolis simulated annealing. It is shown that the details of ionic background influence sensitively the electronic levels sequence near the Fermi energy. In particular, the non-local effects from the pseudo-potential change the relations between states with high and with low angular momentum. Some of these effects go into the right direction towards experiment.