First principles calculations of iron-doped heterofullerenes

We present results of first principles calculations of the geometric and electronic structure of the networked iron fullerene C59Fe. This heterofullerene is obtained from C60 by replacing a C atom with a Fe atom and relaxing self-consistently the structure to the local minimum. The C59Fe molecule has a closed-cage structure reminiscent of that of C60, but locally deformed in the vicinity of the Fe dopant atom. On the other hand, in-cage doping with iron leads to an electronic structure considerably modified with respect to that of C60. The Kohn–Sham energy diagram of this new iron coordination compound is presented and features characterizing the Fe–C bonding in this system are discussed.