Appearance of bulk-like motifs in Si, Ge, and Al clusters.
Appearance of bulk-like motifs in Si, Ge, and Al clusters.
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DOI：
10.1039/c004059b
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发表时间：
2010-07
期刊：
影响因子：
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通讯作者：
Wencai Lu;C. Wang;Li-zhen Zhao;Wei Zhang;Wei Qin;K. Ho
中科院分区：
文献类型：
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作者：
Wencai Lu;C. Wang;Li-zhen Zhao;Wei Zhang;Wei Qin;K. Ho
利用遗传算法方法搜索低能结构，我们研究了 Si、Ge 和 Al 团簇中结构基序的演化。我们能够观察到随着系统尺寸的增加，类块状结构基序如何在这些簇中出现，从而取代较小尺寸簇特有的结构基序。 Si和Ge团簇在小尺寸下采用扁长形结构。 Si 团簇转变为 30 个原子大小左右的球形图案，而 Ge 团簇在转变成更球形之前，呈现出 40 个原子团大小的板状图案。对于 Al 团簇，有序的层状结构基序开始出现在 25-27 个原子左右的相对较小的团簇尺寸上。
Using a genetic algorithm method to search for low-energy structures, we studied the evolution of structural motifs in Si, Ge, and Al clusters. We were able to observe how bulk-like structural motifs occur in these clusters as the size of the system increases, replacing structural motifs characteristic of clusters at smaller sizes. Si and Ge clusters adopt prolate structures at small sizes. While Si clusters switch to a spherical motif around the size of 30 atoms, Ge clusters exhibit plate-like motifs at the size of 40-atom clusters before transforming into more spherical shapes. For Al clusters, an ordered layered structural motif begins to appear at a relatively small cluster size around 25-27 atoms.