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- W2345972454 abstract "The geometries, stabilities, and electronic properties of new endohedral fullerene YCN@C72 have been investigated by the B3LYP and PBE1PBE density functional (DFT) methods. The C2v(11188)-C72 cage, which violates the isolated pentagon rule (IPR) with a pair of fused pentagons, is predicted to be the lowest energy isomer for both empty and YCN@C72. The relatively large HOMO-LUMO gap (B3LYP: 1.48 eV, PBE1PBE: 1.68 eV) for YCN@C2v(11188)-C72 reveals this structure kinetic stability. Significantly, the encased YCN cluster adopts a triangular structure inside the C2v(11188)-C72 cage, similar to the results reported on YCN@Cs(6)-C82 and TbCN@C2(5)-C82. Furthermore, the vertical ionization potential and electron affinity, UV-vis-NIR and IR spectra of YCN@C2v(11188)-C72 have been predicted to facilitate future experimental characterization. © 2015 Wiley Periodicals, Inc." @default.
- W2345972454 created "2016-06-24" @default.
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- W2345972454 date "2015-12-22" @default.
- W2345972454 modified "2023-09-26" @default.
- W2345972454 title "Theoretical study on monometallic cyanide cluster fullerenes YCN@C72" @default.
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- W2345972454 doi "https://doi.org/10.1002/qua.25062" @default.
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