ArticleInorganic chemistry2025
Boron-Doped Endohedral Metallofullerenes: Synthesis and Computational Analysis of a Family of Heteroatom-Doped Molecular Carbons.
Article in Inorganic chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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.
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