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发表时间：2022-10-06

发表刊物：原子与分子物理学报

期号：5

页面范围：923-928

ISSN号：1000-0364

摘要：The rearrangement between the closed [6,6] and open [5,6] isomers of C60O has been studied using density functional theories ( DFT) method. The results show that the interconversion of the two isomers of C60O follows a one-step pathway involving a transition state. The calculated activation barrier for the migration of oxy-gen 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-Ih has been studied, and the potential energy surface displays the detailed mechanism of the rearrangement between isomers of C60O visually.

备注：新增回溯数据