Ground state geometries and energetics of ALnLi (n = 1, 13) clusters using ab initio density-based molecular dynamics

✍ Scribed by C. Majumder; G.P. Das; S.K. Kulshrestha; Vaishali Shah; D.G. Kanhere

• Book ID: 103038544
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 454 KB
• Volume: 261
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)01028-7

✦ Synopsis

Based on orbital-free ab initio molecular dynamics calculations, the geometries and energetics of lithium-doped aluminium clusters (A1,Li, n = l, 13) have been investigated. It is seen that, a single impurity of Li affects the geometries of small (n < 6) clusters, and this effect is less pronounced for larger clusters. The results suggest extra stability for the Al3Li, A16Li and All3Li clusters, which are in contrast with our earlier results on Li~A1. The results indicate that the Li atom segregates to the surface of the aluminium cluster and prefers to form a tetrahedron, wherever possible, with one of the triangular faces of A1 atoms. In particular, for Al~3Li, the Alia core takes the most symmetric icosahedml form with the Li atom occupying the outer 'hollow-site'.