Photoelectron spectroscopy of cold aluminum cluster anions: comparison with density functional theory results.
Photoelectron spectroscopy of cold aluminum cluster anions: comparison with density functional theory results.
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DOI：
10.1063/1.3352445
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发表时间：
2010-03
期刊：
影响因子：
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通讯作者：
Lei Ma;B. v Issendorff;A. Aguado
中科院分区：
文献类型：
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作者：
Lei Ma;B. v Issendorff;A. Aguado
在n=13-75范围内测量了冷铝团簇阴离子Al（n）（-）的光电子能谱，并与密度泛函理论计算结果进行了比较。测量的光谱和计算的态密度之间的良好的一致性，得到了最大的尺寸，这给出了强有力的证据，正确的结构已经被发现，特别是结果证实，而不同的结构图案的发生在这个尺寸范围内，从fcc样堆叠在碎片的十面体无序结构。的不同结构图案的代表的状态密度的分析表明，电子结构的强烈影响的集群的几何形状，并且，一个明确的胶状电子壳层结构是目前只在一些例外的情况下。
Photoelectron spectra of cold aluminum cluster anions Al(n)(-) have been measured in the size range n=13-75 and are compared to the results of density functional theory calculations. Good agreement between the measured spectra and the calculated density of states is obtained for most sizes, which gives strong evidence that the correct structures have been found. In particular the results confirm the occurrence of rather different structural motifs in this size range, from fcc-like stacks over fragments of decahedrons to disordered structures. An analysis of the density of states of representatives of the different structural motifs shows that the electronic structure is strongly influenced by the cluster geometry, and that a clear jelliumlike electron shell structure is present only in some exceptional cases.