Web Release Date: November 16,
The Role of an Asymmetric Nitride Cluster on a Fullerene Cage: The Non-IPR Endohedral DySc2N@C76
and
Group of Electrochemistry and Conducting Polymers, Leibniz-Institute for Solid State and Materials Research Dresden, D-01171 Dresden, Germany, and Department of Chemistry, Moscow State University, Leninskiye Gory, 119992 Moscow, Russia
Received: October 2, 2007
In Final Form: November 1, 2007
Abstract:
The first non-IPR C76 cage based on a mixed metal nitride cluster, DySc2N@C76, was successfully synthesized and isolated. DySc2N@C76 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@C76 has been assigned to the non-IPR Cs: 17490-I isomer having two pairs of the adjacent pentagons. DySc2N@C76 provides the first example of stabilization of the non-IPR C76 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 C76 cage compared to that of the homogeneous clusters like Sc3N or Dy3N, the highest yield for C76-based cluster fullerenes with the DyxSc3-xN mixed nitride cluster is achieved for the DySc2N@C76.
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