A density functional molecular dynamics study of the bonding and stability of Mgn clusters (n=2-13)

V. Kumar, Roberto Car

Research output: Contribution to journalArticle

20 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)177-179
Number of pages3
JournalZeitschrift für Physik D Atoms, Molecules and Clusters
Volume19
Issue number4
DOIs
StatePublished - Mar 1 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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