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Aluminum-lithium clusters: First-principles simulation of geometries and electronic properties

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Details

Original languageEnglish
Article number245424
Number of pages8
JournalPhysical Review B
Volume65
Issue number24
DOIs
Publication statusPublished - 15 Jun 2002
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

The geometries and electronic properties of small lithium-rich Al(N)Li(5N) (N=1-6,10) clusters are studied using first-principles simulations. Aluminum ions form a compact inner core configuration in the clusters that changes into a chainlike skeleton embedded in a lithium surrounding as the cluster size increases. This behavior restricts s-p hybridization effects and causes separate s and p bands in the electronic energy spectrum. A significant charge transfer from Li ions and nearby Al ions strengthens ionic Al-Li bonds, while Al-Al bonds gain a more covalent nature. The evolution of some bulk properties of B2 and B32 phases of AlLi alloys is studied by constructing 59- and 145-atom Al(N)Li(M) (Napproximate toM) clusters based on a truncated rhombic dodecahedron. Tetrahedrally coordinated covalent Al-Al bonds of B32 clusters affect the electronic properties and hardness.

Keywords

  • ALKALI-METAL CLUSTERS, INITIO MOLECULAR-DYNAMICS, SHELL STRUCTURE, LI CLUSTERS, AL, IONIZATION, STABILITY, ENERGIES, ANIONS