The role of an asymmetric nitride cluster on a fullerene cage:: The Non-IPR endohedral DySC2N@C76

The first non-IPR C-76 cage based on a mixed metal nitride cluster, DySC2N@C-76, was successfully synthesized and isolated. DySC2N@C-76 is a stable fullerene with a small band gap of 0.96 eV. According to the FTIR spectroscopic study in combination with extensive DFT calculations, the cage structure of DySC2N@C-76 has been assigned to the non-IPR C-s: 17490-I isomer having two pairs of the adjacent pentagons. DySC2N@C-76 provides the first example of stabilization of the non-IPR C-76 cage by encapsulation of an asymmetric DySC2N mixed cluster, revealing the role of the cluster structure on the stability of the fullerene cage. As the asymmetric DySC2N cluster has a more suitable geometry for the inner space of the C-76 cage compared to that of the homogeneous clusters like SC3N or DY3N, the highest yield for C-76-based cluster fullerenes with the DyxSC3-xN mixed nitride cluster is achieved for the DySC2N@C-76.