Structure and Stability of Substitutional Metallofullerenes of the First‐Row Transition Metals

Abstract

A DFT investigation of substitutional metallofullerenes MC₅₉ (M=Sc—Ni) shows that they are drop‐shaped, with the deviation from spherical structure depending on the size of the metal atom. The metal atomic radius, however, seems to be unimportant for the stability of the metallofullerenes. In general, the stability increases toward the right‐hand side of the transition series, commensurate with the higher electronegativities of the late transition metals. CrC₅₉ is calculated to be more stable than the metallofullerenes of manganese and iron, suggesting that future observation of CrC₅₉ may be anticipated.

Keywords:

• Density functional theory
• metallofullerenes
• stability

Acknowledgment

The Norwegian Research Council is gratefully acknowledged for financial support through the NANOMAT program (Grant No. 158538/431) and the Strategic University Program in Quantum Chemistry (Grant No. 154011/420) as well as for grants of computer time through the Norwegian High Performance Computing Consortium (NOTUR).