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• W2303669090 abstract "The generalized gradient approximation based on density functional theory is used to study the effects of the benzyne group on the M3[email protected]80 (M = Sc, Y) clusters. The –C6H4 mainly elongate the nearest C–C bonds of M3[email protected]80–C6H4 (M = Sc, Y). It is found that thermodynamically the [5, 6] benzoadduct for Sc3[email protected]80–C6H4 is slightly more stable than the [6, 6] benzoadduct whereas the [6, 6] benzoadduct is more stable than the [5, 6] benzoadduct for Y3[email protected]80–C6H4. Comparison of the absorption spectra of the pristine M3[email protected]80 (M = Sc, Y), Sc3[email protected]80–C6H4, and Y3[email protected]80–C6H4 indicates blue and red shifts, respectively. The benzyne group obviously affects the static linear polarizabilities, screening coefficients and first-order hyperpolarizabilities of the M3[email protected]80 (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 M3[email protected]80 (M = Sc, Y) molecules. This may help to design the new optic nanomaterials." @default.
• W2303669090 created "2016-06-24" @default.
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• W2303669090 date "2016-05-01" @default.
• W2303669090 modified "2023-10-16" @default.
• W2303669090 title "How will the benzyne group –C 6 H 4 affect the structure, electronic and optical properties of M 3 N@C 80 (M = Sc, Y)?" @default.
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• W2303669090 doi "https://doi.org/10.1016/j.comptc.2016.03.019" @default.
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