Alternative Formation Mechanism of C50Cl10 Fullerene Chloride Based on Density Functional Theory Calculations

作者：Gan Zuo-Hua; Chen Shu-Xuan; Tan Kai^*

来源：Acta Physico - Chimica Sinica, 2015, 31(1): 51-55.

DOI：10.3866/PKU.WHXB201411172

• Density functional theory
• Stone-Wales transformation
• Chlorination

(C50Cl10)-C-#271 is widely postulated to be a direct chlorination product of cage C-#271(50). We suggest an alternative formation mechanism of (C50Cl10)-C-#271, based on the topological relationship of these C-50 fullerenes. Density functional theory (DFT) calculations of the proposed cage transformation pathway in the chlorination of C-50 were performed. The proposed pathway is stimulated by chlorination-promoted fullerene cage transformation, with a lowactivation barrier. DFTcalculations of the Stone-Wales (SW) transformation pathways revealed that the thermodynamically favored rearrangement of other C-50 chlorofullerene into (C50Cl10)-C-#271 requires a lower activation energy than that of the pristine carbon cage. This suggested that it is a more effective pathway of chlorinating C-50 to (C50Cl10)-C-#271.

• 出版日期2015-1
• 单位厦门大学