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Title: Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters
Authors: Aguado, Andrés
López, José Manuel
Issue Date: 2009
Publisher: American Institute of Physics
Description: Producción Científica
Citation: THE JOURNAL OF CHEMICAL PHYSICS v. 130, n. 6 ( 2009 ) p. 1-9
Abstract: Putative global minima of neutral (Aln) and singly charged (Aln+ and Aln−) aluminum clusters with n = 13–34 have been located from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ the generalized gradient approximation of Perdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results show that icosahedral growth dominates the structures of aluminum clusters for n = 13–22. For n = 23–34, there is a strong competition between decahedral structures, relaxed fragments of a fcc crystalline lattice (some of them including stacking faults), and hexagonal prismatic structures. For such small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packing prevalent in bulk aluminum. The global minimum structure for a given number of atoms depends significantly on the cluster charge for most cluster sizes. An explicit comparison is made with previous theoretical results in the range n = 13–30: for n = 19, 22, 24, 25, 26, 29, 30 we locate a lower energy structure than previously reported. Sizes n = 32, 33 are studied here for the first time by an ab initio technique.
Keywords: Estabilidad
Peer Review: SI
DOI: 10.1063/1.3075834
Publisher Version:
Rights Owner: © Todos los derechos reservados
Language: eng
Rights: info:eu-repo/semantics/restrictedAccess
Appears in Collections:DEP33 - Artículos de revista

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