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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

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

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تاریخ دریافت : 1394/02/19 تاریخ پذیرش : 1394/02/19 تاریخ انتشار : 1387/08/11

کلید واژه: CNT, Transition state, Carbene reaction,

چکیده مقاله :

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