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Metallic evolution of small magnesium clusters

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Details

Original languageEnglish
Pages (from-to)21-24
Number of pages4
JournalEuropean Physical Journal D
Volume16
Issue number1-3
Publication statusPublished - Sep 2001
Externally publishedYes
Publication typeA1 Journal article-refereed
Event10th International Symposium on Small Particles and Inorganic Clusters (ISSPIC 10) - ATLANTA, Gabon
Duration: 11 Oct 200015 Oct 2000

Abstract

Structural and electronic properties of small magnesium clusters (N less than or equal to 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.

Keywords

  • AB-INITIO SIMULATIONS, SPECTRA, ANIONS