Structures of Aln (n=27, 28, 29 and 30) clusters with double-tetrahedron structures

Global search for lowest-energy structures of neutral aluminum clusters Al-n (n = 27, 28, 29 and 30) was performed using a genetic algorithm (GA) coupled with a tight-binding (TB) method. Structural candidates obtained from our GA search were further optimized with first-principles calculations. It is found that the medium-sized aluminum clusters Al-27 to Al-30 favor double-tetrahedron structures. (C) 2008 Elsevier B.V. All rights reserved.