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Teoret. i eksperim. khimiya. 2004. Vol.40 No. 5. p. 269-272

Analysis of the Properties of Carbon Nanotubes from the Maps of Distribution
of Molecular Electrostatic Potential


A. M. Datsyuk, T. Yu. Gromovoy, V. V. Lobanov

Institute of Surface Chemistry, National Academy of Sciences of Ukraine
17 Generala Naumova Vul., 03164 Kyiv, Ukraine. E-mail: andriy-datsyuk@nm.ru

The electronic and spatial structures of some types of carbon nanotubes were studied by quantum chemi- cal methods. It is found that the «zigzag»-type configurations possess considerable electrical dipole mo- ments and phenomenon of dimorphism reflected in the existence of symmetrical and asymmetrical states, is a characteristic of them.

Key word single wall carbon nanotubes, electrostatic potential, PM3 method.