Open Accessγ-Brass Polyhedral Core in Intermetallics: The Nanocluster Model
Author(s) -
Arina A. Pankova,
Vladislav A. Blatov,
G. D. Ilyushin,
Davide Μ. Proserpio
Publication year - 2013
Publication title -
inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 233
eISSN - 1520-510X
pISSN - 0020-1669
DOI - 10.1021/ic4019713
Subject(s) - nanoclusters , intermetallic , brass , chemistry , polyhedron , crystallography , crystal structure , atom (system on chip) , type (biology) , core (optical fiber) , chemical physics , materials science , geometry , alloy , composite material , mathematics , copper , computer science , organic chemistry , embedded system , ecology , biology
Using the TOPOS program package, 26-atom nanoclusters of the γ-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 γ-brass-type nanoclusters were found within both the nanoclusters approach (multishell structure) and the nested-polyhedra model. A database containing all topological types of γ-brass nanoclusters is created with which one can search for the corresponding atomic configuration in any intermetallics.
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