期刊
CHEMICAL PHYSICS LETTERS
卷 455, 期 4-6, 页码 232-237出版社
ELSEVIER
DOI: 10.1016/j.cplett.2008.01.070
关键词
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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.
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