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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Au-n(-) (n=21-25)
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Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Au-n(-) (n=21-25)

机译：金簇中从金字塔形到融合平面到管状到核/壳致密结构的结构转变：Au-n（-）（n = 21-25）

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摘要

We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Au-n(-) in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au-20, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.
机译：我们报告联合的理论和实验研究的低层结构和金簇阴离子Au-n（-）在n = 21-25的范围内的结构转变。分辨良好的光电子光谱用于与密度泛函理论计算进行比较，并确定金簇阴离子的低洼结构。由于四面体Au-20的高稳定性，发现金字塔结构对n = 21-23具有竞争性。除了基于金字塔的结构外，全局最小值搜索还揭示了n = 21-24范围内的低层簇的其他两种通用结构类型，即融合平面结构和空心管状结构。在n = 24时，金字塔结构不再具有竞争力，空心管状结构主导着低地人口。在n = 25时，观察到从空心管状结构到核/壳致密结构的结构转变。

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