Abstract
By using density functional theory, we have investigated [4+2] cycloaddition of one to four anthracene (ANT) molecules to a C60 fullerene which has been already studied by experimentalists. It was found that the reaction is regioselective and the ANT molecule prefers to be adsorbed atop a C–C bond of the C60 which is shared between two hexagons with reaction energy of −25.2 kcal/mol (for one ANT). The HOMO of the ANT interacts with the LUMO of the C60 via a cycloaddition reaction. Also five regioisomeric bis-adducts of ANT/C60 complexes were compared from stand point of stability. Increasing the number of attached ANTs, the reaction energy becomes less negative. The HOMO–LUMO energy gap of C60 is slightly changed and the potential barrier of the field electron emission from its surface may be reduced upon the reaction.
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