Derivatives and dimers of C-50-D-5h and C-50-D-3: A comparison of two closely related but quite differently behaving fullerenes

作者：Bihlmeier Angela^*

来源：Journal of Chemical Physics, 2011, 135(4): 044310.

DOI：10.1063/1.3615502

• association
• density functional theory
• fullerene compounds
• fullerenes
• isomerism

A density functional theory study on the reactivity of the energetically most stable C-50 isomers, C-50-D-5h and C-50-D-3, is presented. We explore the reactivity of both fullerenes towards the addition of hydrogen and halogen atoms and towards the formation of dimers. The addition patterns of the derivatives C50X2n (X = H, F, Cl) that are preferably formed after the saturation of the most reactive sites are investigated as well. The study reveals that while the results for C-50-D-5h are in agreement with simple empirical rules, C-50-D-3 does not show the expected behaviour.

• 出版日期2011-7-28