Studies Of C₆₀ Collision And Endohedral Fullerenes Formation Under Explosions

Explosions have attracted great interest for their potential applications insynthesizing materials. Endohedral fullerenes (He@C₆₀) could successfullyprepared at high yield through the explosive method when the C₆₀powers underinert He gas. Ab initio molecular dynamics analysis （AIMD） suggests that theformation process of He@C₆₀can be separated into three key steps: C-C bondsbreaking and the defect forming through collision process of C₆₀molecules; Heinserting into C₆₀through the defect; The self-restoration of the cage. The wholereaction mechanism mimics the self-healing method.The explosion induced C₆₀collision is also one of the most arrestingreacation. AIMD analysis is used to simulate the process of C₆₀collision. Whenthe vollisity is^-1.15×10³～2.87×10³m·s^-1The C₆₀in the simulation is equivalentto a elastic material in this ranges. Once the velocity get to2.95×10³, a chemicalprocess was outcome and the compressive deformation of C₆₀was32.9%. withthe velocity3.28×10³m·s^-1, the cage was fracture to got another fullerenes C₅₉and C₅₈. The fullerenes dimer was also discuss in this paper, It was the reasonwhy affecting the yields of products. which has important theoretical guidingsignificance in the fullerenes derivatives.Fullerene oxides were isolated and purified through the HPLC. Theinteraction between C₆₀and O simulation by the Density Functional Theory（DFT）. AIMD method is also used to study the collision of C₆₀O in dynamic highpressure. The simulation result shows that C₆₀O collision leads to the crack of thecarbon cage and form C₆₀defect of eleven-membered ring, then endrohendralfullerence would form many species such as CO@C₆₀after the single carbonatom repairing the C₆₀.