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Electronic, Energetic, and Geometric Properties of Methylene-Functionalized C60 |
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| Authors: | Mohammad T Baei Ali Ahmadi Peyghan Zargham Bagheri |
| Institution: | 1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran 2. Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran 3. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran |
| Abstract: | Chemical functionalization of C60 fullerene with one to six carbene (CH2) molecule(s) has been investigated using density functional theory. We have found that the reaction is regioselective so that a CH2 molecule prefers to be adsorbed atop a C–C bond which is shared between two hexagonal rings of the C60, releasing energy of ?3.95 eV. Singly occupied molecular orbital (SOMO) of the CH2 interacts with LUMO of the C60 via a 2 + 1] cycloaddition reaction. Energy of the reaction and work function of the system are decreased by increasing the number of adsorbed CH2 molecules. The HOMO/LUMO energy gap of C60 is slightly changed and the electron emission from its surface is facilitated upon the functionalization. |
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