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Modeling of 1D crystal COI2 structure in inner swnt channel


А.S. Kumskov, V.G. Zhigalina, R.M. Zakolyukin, А.L. Vasiliev, А.А. Eliseev, А.V. Krestinin

Nanoсomposites one-dimensional crystal in single-walled carbon nanotube (1Dcrystal@SWNT) are of both theoretical and applied interest. Crystallization occurs in the space limited by channel walls diameter of 1,0 – 1,2 nm. Therefore the crystal can be considered as quasi one-dimensional, and its structure can differ from 3D crystal structure. Structural investigations of quasi one-dimensional crystal CoI2@SWNT allowed to reveal a difference between anionic iodide sub lattice in nanocomposite and anionic sub lattice of a corresponding massive material, and also to identify positions of statistically distributed cobalt atoms. SWNT were obtained by catalytic electroarc synthesis using graphite cores in diameter 0,8 sm and Y/Ni powder as a catalyst. Filling was occurred by a capillary method ex-situ. The obtained 1DCoI2@SWNT nanocomposite was investigated by HREM method with microscope Titan 80 – 300 at accelerating voltage 80 kV. Calculated nanocomposite images considered nanotube structure and were made for tubes with (17,0) indexes. The atomic nanocomposite model was suggested. It was based on three-dimensional trigonal CoI2 structure with lattice parameters а = 0,397 nm, с = 0,666 nm. A crystallographic direction <001> coincided with a SWNT channel axis. Lengthening of one-dimensional crystal in a direction <001> on 12 – 16 % in comparison with 3D structure was observed. According to the offered model iodine formed the packing similar to close-packed hexagonal, cobalt anions could be located in octahedral and tetrahedral voids. The calculated images of 1DCoI2@SWNT nanocomposite structure, well corresponding to TEM images, were obtained

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