Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 963, Issue 1, Pages 185-190Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2010.10.016
Keywords
Fullerenes; Fullerenyl radicals; Radical addition; Curvature; Density functional theory
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Funding
- Presidium of the Russian Academy of Sciences (Foundations of Basic Research of Nanotechnologies and Nanomaterials) [21]
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Structural peculiarities of C(20), C(24), C(30), C(36), C(40), C(60), C(70), and C(76) fullerenes and respective fullerenyl radicals formed by additions of H(center dot), F(center dot), Me(center dot) radicals to a fullerene have been studied. For the first time linear correlations between heat effects of the reactions of radical addition to fullerenes and the local curvature of the carbon surface have been found. These correlations have been used for the prognosis of chemical properties of higher (C(78) and C(84)) and bulky (C(540)) fullerenes. (C) 2010 Elsevier B.V. All rights reserved.
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