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

الموضوعات : Journal of Physical & Theoretical Chemistry

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

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تاريخ الإرسال : 20 السبت , رجب, 1436 تاريخ التأكيد : 20 السبت , رجب, 1436 تاريخ الإصدار : 03 السبت , ذو القعدة, 1429

الکلمات المفتاحية: CNT, Transition state, Carbene reaction,

ملخص المقالة :

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