Release Time:2024-11-17  Hits:

Date of Publication: 2022-10-06

Journal: 原子与分子物理学报

Issue: 5

Page Number: 923-928

ISSN: 1000-0364

Abstract: 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.

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