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《Acta Physico-Chimica Sinica》 2015-01
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Alternative Formation Mechanism of C_(50)Cl_(10) Fullerene Chloride Based on Density Functional Theory Calculations

GAN Zuo-Hua;CHEN Shu-Xuan;TAN Kai;State Key Laboratory of Physical Chemistry of Solid Surfaces & Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University;  
#271C50Cl10is widely postulated to be a direct chlorination product of cage#271C50. We suggest an alternative formation mechanism of#271C50Cl10, based on the topological relationship of these C50 fullerenes.Density functional theory(DFT) calculations of the proposed cage transformation pathway in the chlorination of C50 were performed. The proposed pathway is stimulated by chlorination-promoted fullerene cage transformation, with a low activation barrier. DFT calculations of the Stone-Wales(SW) transformation pathways revealed that the thermodynamically favored rearrangement of other C50 chlorofullerene into#271C50Cl10requires a lower activation energy than that of the pristine carbon cage. This suggested that it is a more effective pathway of chlorinating C50to#271C50Cl10.
【Fund】: 国家自然科学基金(21273177);; 国家重点基础研究发展规划项目(973)(2011CB808504)资助~~
【CateGory Index】: O621.13
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