Metallic evolution of small magnesium clusters
Department of Physics, University of Jyväskylä, P.O. Box 35,
FIN-40351 Jyväskylä, Finland
Corresponding author: a firstname.lastname@example.org
Published online: 15 September 2001
Structural and electronic properties of small magnesium clusters () are studied using a first-principles simulation method in conjunction with the density functional theory and generalized gradient correction approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard to assign since both the s-p hybridization and the energy gap between the valence and conduction bands do not evolve rapidly towards the known bulk properties. Instead these quantities show a slow and nonmonotonic evolution.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 71.24.+q – Electronic structure of clusters and nanoparticles
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001