理论研究氧原子与富勒烯C_(60)(Ih)的相互作用（英文）  

Theoretical study on the interaction between an oxygen atom and C_(60)-Ih cage

作　　者：贾国荣[1] 郝策[2] 金英富[2] 米卫红[2] 

机构地区：[1]山西农业大学文理学院,太谷030801 [2]大连理工大学精细化工国家重点实验室,大连116024

出　　处：《原子与分子物理学报》2016年第5期923-928,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(20973027)

摘　　要：运用密度泛函理论(DFT)方法,研究了异构体C_(60)O[6,6]与C_(60)O[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。C_(60)O[6,6]转化成C_(60)O[5,6]的反应能垒是42.7 kcal*mol^(-1),在反方向,C_(60)O[5,6]转化成C_(60)O[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C_(60)(Ih)表面的势能面(PEC),以详细显示异构体C_(60)O[6,6]与C_(60)O[5,6]之间的重排反应机理。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.

关 键 词：C60O B3LYP 势能面 过渡态 反应机理 

分 类 号：O641[理学—物理化学]