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 C-60 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 C-60, 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. (C) 2000 Elsevier Science B.V. All rights reserved.