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Teoret. i eksperim. khimiya. 2006. Vol.42 No. 4. p. 231-235

Quantum-Chemical Simulation of Composite Nanomaterials:
Iron Clusters Fen (n = 6, 15, 19) Inside Carbon Nanotubes


V. V. Ivanovskaya, A. L. Ivanovskii

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
Ul. Pervomaiskaya, 19, Ekaterinburg 620219, Russia. E-mail: ivanovskii@ihim.uran.ru

Density functional-based tight binding method (DFTB) was applied to analyze electronic, magnetic prop- erties and to evaluate energetical stability of the composite nanomaterials Fen@C-NTs, which represent one-dimensional ensembles of iron clusters Fen (n = 6, 15 and 19) inside carbon nanotubes.

Key word nano-composites, iron clusters, carbon nanotubes, simulation, electronic, magnetic properties.