纬-Brass Polyhedral Core in Intermetallics: The Nanocluster Model

详细信息    查看全文

• 作者：Arina A. Pankova ; Vladislav A. Blatov ; Gregory D. Ilyushin ; Davide M. Proserpio
• 刊名：Inorganic Chemistry
• 出版年：2013
• 出版时间：November 18, 2013
• 年：2013
• 卷：52
• 期：22
• 页码：13094-13107
• 全文大小：1232K
• 年卷期：v.52,no.22(November 18, 2013)
• ISSN：1520-510X

文摘

Using the TOPOS program package, 26-atom nanoclusters of the 纬-brass (Cu₅Zn₈) type (0@4@22 or 0@8@18) were found in 5918 crystal structures of cubic intermetallics. The nanocluster models were built for all the intermetallics using a recently developed algorithm implemented into TOPOS. The relations of the structures based on the 0@4@22 core are explored as a result of migration of atoms between different shells of the nanoclusters. It is shown that the 0@4@22 nanoclusters frequently occur as building units of intermetallics of different composition and structure type. Regularities in chemical composition of 702 纬-brass-type nanoclusters were found within both the nanoclusters approach (multishell structure) and the nested-polyhedra model. A database containing all topological types of 纬-brass nanoclusters is created with which one can search for the corresponding atomic configuration in any intermetallics.