Oxygen Effect on Magnetic Properties of Fullerenes

The role of oxygen in formation of magnetic properties of photolyzed fullerene is considered on the basis of ab initio calculations of oxygen energetics in fullerene matrix. A possibility of a formation of magnetically active species in oxygenated C60 and a polymerization of the fullerene matrix due to mono‐oxidation is considered. The optimized geometry and electronic structure of C60O isomers and C60‐O‐C60 oligomers in singlet and triplet spin states are calculated using DFT/B3LYP method.