Metallic evolution of small magnesium clusters

摘要

Structural and electronic properties of small magnesium clusters (N ≤ 13) 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.