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Reassignment of ‘magic numbers’ for Au clusters of decahedral and FCC structural motifs†
Nanoscale ( IF 6.7 ) Pub Date : 2018-02-21 00:00:00 , DOI: 10.1039/c7nr09440j
Anna L. Garden 1, 2, 3, 4, 5 , Andreas Pedersen 5, 6, 7, 8, 9 , Hannes Jónsson 5, 6, 7, 8, 10
Affiliation  

Calculations of low free energy structures of gold clusters with a few hundred to a few thousand atoms have been performed. For the study to be computationally feasible, a systematic scheme for generating low energy atomic structures with a given structural motif and a chosen size is used. Comparison of the relative stability of clusters with the decahedral and FCC motifs reveals periodic windows of stability for asymmetric, open-shell FCC clusters while the stability of the decahedral structural motif shows a smoother variation in stability with cluster size. As a result, the FCC structural motif is most stable for clusters with around 440, 610, 800, 1050… atoms, while the decahedral motif is more stable for atomic numbers of around 525, 705, 925, 1175… These new ‘magic numbers’ represent regions around which a number of asymmetric, open shell clusters of a given motif are most stable, in contrast to the discrete set of highly symmetric magic size structures that are commonly cited. As temperature is raised, the decahedral motif gains stability over the FCC motif. These results help explain reported experimental observations and can guide future laboratory preparations of shape selected clusters.

中文翻译:

为十面体和FCC结构图案的金簇重新分配“幻数”

已经对具有几百到几千个原子的金团簇的低自由能结构进行了计算。为了使该研究在计算上可行,使用了一种用于生成具有给定结构基序和选定尺寸的低能原子结构的系统方案。具有十面体和FCC图案的簇的相对稳定性的比较揭示了非对称,开壳式FCC簇的周期性周期性窗口,而十面体结构图案的稳定性随簇尺寸的变化显示出更平滑的变化。结果,FCC结构基序对于具有约440、610、800、1050…个原子的簇最稳定,而十面体基序对于约525、705、925、1175等原子数更稳定。 '代表许多不对称的区域,与通常引用的高对称魔术大小结构的离散集合相反,给定主题的开放壳簇最稳定。随着温度的升高,十面体基序相对于FCC基序获得了稳定性。这些结果有助于解释报告的实验观察结果,并可以指导未来的实验室对形状选定簇的制备。
更新日期:2018-02-21
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