Abstract:
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.
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Received 15 November 2000
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Akola, J., Rytkönen, K. & Manninen, M. Metallic evolution of small magnesium clusters. Eur. Phys. J. D 16, 21–24 (2001). https://doi.org/10.1007/s100530170051
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DOI: https://doi.org/10.1007/s100530170051