Topological relationship between electric quadrupole, hexadecapole moments, energy and Padmakar–Ivan index in armchair polyhex nanotubes TUVC6[2p,q]
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Abstract:
The electric quadrupole, hexadecapole moments, energy (kJmol -1) for some armchair polyhex carbon nanotubes TUVC6[2p,q] are performed by Beck-Lee-Yang-Parr [B3LYP] on 3-21G basis set using the standard procedure indices GAUSSIAN 98, then the Padmakar-Ivan (PI) index of TUVC6[2p,q] nanotubes in the terms of their circumference (2p) and lengh (q) is calculated and the relationships between the Padmakar-Ivan index of TUVC6[2p,q] nanotubes with the above mentioned molecular properties is studied.
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Journal title
volume 4 issue 4
pages 19- 25
publication date 2008-02-01
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