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Teoret. i eksperim. khimiya. 2006. Vol.42 No. 4. p. 199-203

Quantum-Chemical Modeling
of Atomic and Electronic Structure
of Thin Diamond-Like Nanocrystallites

 

V. V. Ivanovskaya, A. L. Ivanovskii


Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
Ul. Pervomaiskaya, 91, Ekaterinburg 620219, Russia. E-mail: ivanovskii@ihim.uran.ru


The structural and electronic properties of the thin (with the cross-sections of 5 < S < 280 Å2) dia- mond-like nanocrystallites were investigated by means of the density-functional theory based tight-binding method (DFTB). The new extended "hybrid" (sp3 + sp2) nanostructures - monolithic (sp3) diamond-like nanocrystallites inside (sp2) graphite-like shells - were found.


Key word diamond-like nanocrystallites, morphology, atomic structure, electronic properties.