Theoretical Study of Addition Reaction of Carbene and Zigzag Single-walled Carbon Nanotube

Subject Areas : Journal of Physical & Theoretical Chemistry

Saeid Abedini Khoramie ¹ , Shahram Moradi ² , Somayeh Miryousefi ³ , Samira Eftekharjoo ⁴

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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2008-11-01

Keywords: CNT, Transition state, Carbene reaction,

Abstract :

The reaction mechanism between (H2C) and (7, 0), zigzag single-walled carbon nanotubes(ZSWCNTs) on two different orientation of C-C have been studied by semi empirical AM!method. The activation barriers of (H2C) adding to (7, 0) ZSWCNT are computed and compared.The effects of diameters of zigzag SWCNT on their binding energies were studied

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Theoretical Study of Addition Reaction of Carbene and Zigzag Single-walled Carbon Nanotube