A density functional molecular dynamics study of the bonding and stability of Mg
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clusters (n=2−13) |
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Authors: | V Kumar R Car |
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Institution: | 1. Materials Science Division, Indira Gandhi Centre for Atomic Research, 603 102, Kalpakkam, India 2. International school for Advanced Studies, I-Trieste, Italy 3. International Centre for Theoretical Physics, I-Trieste, Italy
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Abstract: | A study of the structure and the bonding nature of Mg clusters having 2 to 13 atoms has been made using the density functional molecular dynamics method within the local density approximation. The calculated lowest energy structures can be described in terms of a tetrahedron and a trigonal prism. Mg4 and Mg10 are magic clusters and Mg13 is neither an icosahedron nor a cuboctahedron. The bonding nature varies from atom to atom in a cluster and the transition from weakly bonded dimer to bulk like metallic behaviour is oscillatory and slow. |
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