https://doi.org/10.1007/s100530170051
Metallic evolution of small magnesium clusters
Department of Physics, University of Jyväskylä, P.O. Box 35,
FIN-40351 Jyväskylä, Finland
Corresponding author: a j.akola@fz-juelich.de
Received:
15
November
2000
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
