Abstract
The generalized gradient approximation based on density functional theory is used to study the effects of the benzyne group on the M3N@C80 (M=Sc, Y) clusters. The –C6H4 mainly elongate the nearest C–C bonds of M3N@C80–C6H4 (M=Sc, Y). It is found that thermodynamically the [5,6] benzoadduct for Sc3N@C80–C6H4 is slightly more stable than the [6,6] benzoadduct whereas the [6,6] benzoadduct is more stable than the [5,6] benzoadduct for Y3N@C80–C6H4. Comparison of the absorption spectra of the pristine M3N@C80 (M=Sc, Y), Sc3N@C80–C6H4, and Y3N@C80–C6H4 indicates blue and red shifts, respectively. The benzyne group obviously affects the static linear polarizabilities, screening coefficients and first-order hyperpolarizabilities of the M3N@C80 (M=Sc, Y) molecules. Our study shows that both the embedded metal atoms and the position of the benzyne affect the structure, electronic and optical properties of the M3N@C80 (M=Sc, Y) molecules. This may help to design the new optic nanomaterials.
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