Metallic evolution of small magnesium clusters

Structural and electronic properties of small magnesium clusters (N less th an or equal to 13) are studied using a first-principles simulation method i n conjunction with the density functional theory and generalized gradient c orrection approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard t o assign since both the s-p hybridization and the energy gap between the va lence and conduction bands do not evolve rapidly towards the known bulk pro perties. Instead these quantities show a slow and nonmonotonic evolution.