Journal Article

PreJuSER-44011

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Metallic evolution of small magnesium clusters

Akola, J.FZJ* ; Rytkönen, K. ; Manninen, M.

2001
Springer Berlin

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Please use a persistent id in citations: doi:10.1007/s100530170051

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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)

Research Program(s):

1. Elektronische Struktur von Festkörpern, Oberflächen und Schichtsystemen (23.20.0)

Appears in the scientific report 2001

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