Carbon nanotube functionalization with carboxylic derivatives: a DFT study |
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Authors: | Javad Beheshtian Ali Ahmadi Peyghan Zargham Bagheri |
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Institution: | 1. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran 2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran 3. Physics group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran
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Abstract: | Chemical functionalization of a single-walled carbon nanotube (CNT) with different carboxylic derivatives including –COOX (X?=?H, CH3, CH2NH2, CH3Ph, CH2NO2, and CH2CN) has been theoretically investigated in terms of geometric, energetic, and electronic properties. Reaction energies have been calculated to be in the range of ?0.23 to ?7.07 eV. The results reveal that the reaction energy is increased by increasing the electron withdrawing character of the functional groups so that the relative magnitude order is ?CH2NO2?>?CH2CN?>?H?>?CH2Ph?>?CH3?>?CH2NH2. The chemical functionalization leads to an increase in HOMO/LUMO energy gap of CNT by about 0.32 to 0.35 eV (except for ?H). LUMO, HOMO, and Fermi level of the CNT are shifted to lower energies especially in the case of ?CH2NO2 and ?CH2CN functional groups. Therefore, it leads to an increment in work function of the tube, impeding the field electron emission. |
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