【摘要】 运用密度泛函理论（DFT）方法,研究了异构体C₆₀O[6,6]与C₆₀O[5,6]之间的重排反应机理。结果显示:它们之间的反应路径是经过一个过渡态没有中间体的一步反应。C₆₀O[6,6]转化成C₆₀O[5,6]的反应能垒是42.7 kcal*mol^-1,在反方向,C₆₀O[5,6]转化成C₆₀O[6,6]的反应能垒是47.3 kcal*mol-1,同时,扫描出氧原子在富勒烯C₆₀（Ih）表面的势能面（PEC）,以详细显示异构体C₆₀O[6,6]与C₆₀O[5,6]之间的重排反应机理。更多还原

【Abstract】 The rearrangement between the closed [6,6]and open [5,6]isomers of C₆₀ O has been studied using density functional theories（ DFT） method.The results show that the interconversion of the two isomers of C₆₀ O follows a one-step pathway involving a transition state.The calculated activation barrier for the migration of oxygen from [6,6]-bond to [5,6]-bond through the transition state is 42.7 kcal* mol-1.In the opposite way,the calculated activation barrier for the migration of oxygen from [5,6]-bond to [6,6]-bond through the transition state is 47.3 kcal* mol^-1.In addition,the potential energy surface（ PES） of oxygen atom being on the surface of C₆₀-Ihhas been studied,and the potential energy surface displays the detailed mechanism of the rearrangement between isomers of C₆₀ O visually.更多还原