ABSTRACT
Oxidized fullerite was obtained by heating a fullerite sample intercalated with oxygen, (O2)0.44C60, up to 300 degrees C. Orientational phase transitions in the oxidized fullerite are studied using differential scanning calorimetry (DSC) and have been found to possess a specific enthalpy whose value is lower by 25% than in the initial (O2)0.44C60 sample. In order to find possible reasons for hindrance to the buckyball rotations, we performed optimizations of defect buckyball fullerenes C60-n with different distributions of vacancies along with the dimers C60-n-C60-n and C60-C60-n for n = 1-4 using density functional theory with generalized gradient approximation. We found that the dimerization energy ranges from 1.07 eV (C58-C58) to 6.56 eV (C56-C56) and from 1.81 eV (C60-C58) to 4.29 eV (C60-C56), respectively. The formation of such dimers, which could in addition interact with defect buckyball cages and form larger aggregates, is to be related to the lowering of the orientational transition enthalpy.
