How will the benzyne group -C6H4 affect the structure, electronic and optical properties of M3N@C80 (MÂ =Â Sc, Y)?

The structures of M3N@C80-C6H4 (M = Sc, Y) are obviously distorted compared to that of M3N@C80 (M = Sc, Y). The bind energies (Ebs) show that the [5, 6] benzoadduct for Sc3N@C80-C6H4 is a little more thermodynamically stable than the [6, 6] benzoadduct, while the [6, 6] benzoadduct is more thermodynamically stable than the [5, 6] benzoadduct for Y3N@C80-C6H4. However the order of energy gap (Eg) which indicates the kinetic stability is opposite of that of Eb. The benzyne group also obviously affect the static linear polarizabilities 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.195