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首页> 外文期刊>The Journal of Chemical Physics >Structures and stabilities of Al_n~+,Al_n,and Al_n~-(n=13-34)clusters
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Structures and stabilities of Al_n~+,Al_n,and Al_n~-(n=13-34)clusters

机译：Al_n〜+，Al_n和Al_n〜-（n = 13-34）团簇的结构和稳定性

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摘要

Putative global minima of neutral (Ala) and singly charged (Arn and aluminum clusters withn=13-34 have been located from first-principles density functional theory structural optimizations.The calculations include spin polarization and employ the generalized gradient approximation ofPerdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results showthat 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 fcccrystalline lattice (some of them including stacking faults), and hexagonal prismatic structures. Forsuch small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packingprevalent in bulk aluminum. The global minimum structure for a given number of atoms dependssignificantly on the cluster charge for most cluster sizes. An explicit comparison is made withprevious theoretical results in the range n=13-30: for n=19, 22, 24, 25, 26, 29, 30 we locate alower energy structure than previously reported. Sizes n=32, 33 are studied here for the first timeby an ab initio technique.
机译：根据第一原理密度泛函理论结构优化确定了中性（Ala）和单电荷（Arn和铝簇团n = 13-34）的推定全局最小值。计算包括自旋极化并采用Perdew，Burke和Ernzerhof描述了交换相关电子效应。我们的结果表明，二十面体的生长在铝团簇的结构中占主导地位，n = 13-22。对于n = 23-34，十面体结构，松弛的fcc晶格碎片（对于如此小的团簇尺寸，尚无证据明确确定散装铝中普遍存在的fcc原子堆积。对于给定数量的原子，全局最小结构显着取决于团簇大部分簇的电荷都与先前的理论结果（n = 1）进行了显式比较3-30：对于n = 19、22、24、25、26、29、30，我们发现比以前报道的能量结构更低。大小n = 32、33在这里是从头开始进行的第一次研究。

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