期刊
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
卷 55, 期 12, 页码 1909-1918出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036023610120156
关键词
-
资金
- Russian Foundation for Basic Research [09-02-01269]
Suprapolyhedral cluster precursors Kn with a hierarchical structure (with the number of polyhedra n = 4, 6, 8) have been derived and their topological representation as bichromatic graphs has been performed. With the use of computer methods (the TOPOS program package), combinatorial-topological analysis of icosahedral monster structures of close compositions Ir8Mg58 (cF396, F (4) over bar 3m, V = 8117 (3)) has been performed. Suprapolyhedral nanoclusters consisting of eight and six Ir icosahedra (nanoclusters i-K8 and i-K6 comprising 86 and 50 atoms) have been identified by the method of complete decomposition of the 3D factor graph of crystal structures into cluster substructures in Ir7Mg44. In Ir8Mg58, the i-K8 nanocluster is retained, whereas the i-K6 cluster is substituted by the K4 nanocluster composed of four Ir polyhedra with CN = 9 comprising 34 atoms. Complete 3D reconstruction of the self-assembly mechanism of crystal structure has been carried out by the scheme nanocluster precursor-primary chain-microlayer-microframework. It has been demonstrated that the voids in the Ir8Mg58 and Ir7Mg44 frameworks accommodate tetrahedral cluster spacers T-Mg(Mg-4) and T-Mg-4, respectively. The Ir6Mg26 structure (hR96, R (3) over barc, V = 1890 (3)) is made of the suprapolyhedral cluster K6 formed by six Ir polyhedra with CN = 11 and comprising 50 atoms; in this case, the structure contains no cluster spacers. In all structures, nanoclusters retain their own symmetry ((4) over bar 3m for i-K8, i-K6, and K4 and (3) over bar for K6).
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