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

V. Kumar; R. Car

doi:10.1007/BF01448285

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

V. Kumar, R. Car

Research output: Contribution to journal › Article › peer-review

28 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 language	English (US)
Pages (from-to)	177-179
Number of pages	3
Journal	Zeitschrift für Physik D Atoms, Molecules and Clusters
Volume	19
Issue number	4
DOIs	https://doi.org/10.1007/BF01448285
State	Published - Mar 1991
Externally published	Yes

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics

Keywords

31.20.S

Access to Document

10.1007/BF01448285

Cite this

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AB - 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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