Samara State University, Ac. Pavlov St. 1, Samara 443011, Russia.
Inorg Chem. 2011 Jun 20;50(12):5714-24. doi: 10.1021/ic2005024. Epub 2011 May 24.
A comprehensive study of the occurrence of two-shell clusters with the first shell as a Frank-Kasper polyhedron Z12, Z14, Z15, or Z16 (Frank-Kasper nanoclusters) is performed for 22,951 crystal structures of intermetallics containing only metal atoms. It is shown that besides the familiar Bergman and Mackay clusters, two more types of high-symmetrical icosahedron-based nanoclusters are rather frequent; they both have a 50-atom second shell. Moreover, two types of high-symmetrical Frank-Kasper nanoclusters with a Friauf-polyhedron (Z16) core are revealed; these nanoclusters have 44 and 58 atoms in the second shell. On the contrary, Z14 and Z15 Frank-Kasper polyhedra have been found to be rare and improper to form distinct nanoclusters in crystals. The second shells of Frank-Kasper nanoclusters have been revealed possessing their own stability: they can be realized in nanoclusters with different internal polyhedra and can shift around the core shell. The role of Frank-Kasper nanoclusters in assembling intermetallic crystal structures is illustrated by several examples.
对包含仅含金属原子的金属间化合物的 22951 种晶体结构进行了研究，研究内容为具有第一壳层为弗兰克-卡珀多面体 Z12、Z14、Z15 或 Z16（弗兰克-卡珀纳米团簇）的双壳层团簇的出现情况。结果表明，除了常见的伯格曼和麦凯簇外，还有两种更高对称性的基于二十面体的纳米团簇更为常见；它们都具有 50 个原子的第二壳层。此外，还揭示了两种具有 Friauf 多面体（Z16）核心的更高对称性弗兰克-卡珀纳米团簇；这些纳米团簇的第二壳层分别有 44 个和 58 个原子。相反，弗兰克-卡珀多面体 Z14 和 Z15 被发现很少见，并且不适合在晶体中形成独特的纳米团簇。弗兰克-卡珀纳米团簇的第二壳层被揭示具有其自身的稳定性：它们可以在具有不同内部多面体的纳米团簇中实现，并且可以围绕核心壳层移动。通过几个例子说明了弗兰克-卡珀纳米团簇在组装金属间化合物晶体结构中的作用。
