Theoretical study on monometallic cyanide cluster fullerenes YCN@C 72

The geometries, stabilities, and electronic properties of new endohedral fullerene YCN@C 72 have been investigated by the B3LYP and PBE1PBE density functional (DFT) methods. The C 2v (11188)‐C 72 cage, which violates the isolated pentagon rule (IPR) with a pair of fused pentagons, is predicted to be the lowest energy isomer for both emptyC 72 2 ‐and YCN@C 72 . The relatively large HOMO‐LUMO gap (B3LYP: 1.48 eV, PBE1PBE: 1.68 eV) for YCN@C 2v (11188)‐C 72 reveals this structure kinetic stability. Significantly, the encased YCN cluster adopts a triangular structure inside the C 2v (11188)‐C 72 cage, similar to the results reported on YCN@C s (6)‐C 82 and TbCN@C 2 (5)‐C 82 . Furthermore, the vertical ionization potential and electron affinity, UV‐vis‐NIR and IR spectra of YCN@C 2v (11188)‐C 72 have been predicted to facilitate future experimental characterization. © 2015 Wiley Periodicals, Inc.