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RESEARCH PRODUCT
Metallic evolution of small magnesium clusters
M. ManninenJaakko AkolaK. Rytkönensubject
Materials scienceValence (chemistry)MagnesiumBand gapBinding energychemistry.chemical_elementElectronic structureAtomic and Molecular Physics and OpticschemistryChemical physicsDensity of statesDensity functional theoryAtomic physicsEnergy functionaldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-10-01 | The European Physical Journal D |