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oai:uvadoc.uva.es:10324/24512021-07-06T08:33:30Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters Aguado Rodríguez, Andrés López Rodríguez, José Manuel Estabilidad Producción Científica 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. 2013-03-10T18:18:29Z 2013-03-10T18:18:29Z 2009 info:eu-repo/semantics/article THE JOURNAL OF CHEMICAL PHYSICS v. 130, n. 6 ( 2009 ) p. 1-9 http://uvadoc.uva.es/handle/10324/2451 10.1063/1.3075834 1 6 9 THE JOURNAL OF CHEMICAL PHYSICS 130 eng http://dx.doi.org/10.1063/1.3075834 info:eu-repo/semantics/restrictedAccess © Todos los derechos reservados American Institute of Physics SI