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.
Published Version
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