Analysis of the Properties of Carbon Nanotubes from Distribution Maps of Molecular Electrostatic Potential |
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| Authors: | Datsyuk A. M. Gromovoi T. Yu. Lobanov V. V. |
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| Affiliation: | (1) Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17 Generala Naumova Vul., 03164, Kyiv, Ukraine |
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| Abstract: | The electronic structure and stereochemical structure of some types of carbon nanotubes were investigated by quantum-chemical methods. It was found that the "zigzag" configurations have significant dipole moments and are characterized by dimorphism, reflected in the existence of symmetrical and unsymmetrical states. |
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| Keywords: | single-wall carbon nanotubes electrostatic potential PM3 method |
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