Boron-Doped Endohedral Metallofullerenes: Synthesis and Computational Analysis of a Family of Heteroatom-Doped Molecular Carbons.

Gas-phase synthesis and detection of boron-doped nitride clusterfullerenes and a large variety of monometallofullerenes have been achieved using a pulsed laser vaporization cluster source. Density functional theory (DFT) calculations show that the electronic structures of boron-doped endohedral metallofullerenes differ from those of the pristine all-carbon cages due to the lack of one electron upon boron substitution. For monometallofullerenes, this is likely the main reason for the somewhat different abundance distribution observed for boron-doped with respect to all-carbon cages. Moreover, the three carbon atoms directly bonded to B show the most negative charges in the cage, and consequently, metal atoms are primarily placed nearby boron.