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Dimerization of Defect Fullerenes and the Orientational Phase Transition in Oxidized C60 Fullerite

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Abstract:

Oxidized fullerite was obtained by heating a fullerite sample intercalated with oxygen, (O2)0.44C60, up to 300 °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.

Keywords: DENSITY FUNCTIONAL THEORY; FULLERENE DEFECTS; FULLERITE OXIDATION; MAGNETIC IMPURITIES; ORIENTATIONAL PHASE TRANSITION; SP3-HYBRIDIZATION

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2011.3120

Publication date: March 1, 2011

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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