The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations based method B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) with nitrobenzene in two situations perpendicular and parallel. Formation energies of compounds, charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular 'orbital (LUMO) and the HOMO-LUMO band gap were calculated. The parallel direction is more stable than the perpendicular direction. The lower HOMO-LUMO gaps confirm this stability.
Malmir, N., Naderi, B., & Naderi, F. (2011). A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach). Journal of Physical & Theoretical Chemistry, 8(3), 43-48.
MLA
N. Malmir; B. Naderi; F. Naderi. "A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)". Journal of Physical & Theoretical Chemistry, 8, 3, 2011, 43-48.
HARVARD
Malmir, N., Naderi, B., Naderi, F. (2011). 'A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)', Journal of Physical & Theoretical Chemistry, 8(3), pp. 43-48.
VANCOUVER
Malmir, N., Naderi, B., Naderi, F. A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach). Journal of Physical & Theoretical Chemistry, 2011; 8(3): 43-48.
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