报告题目：Study Carbon Allotropes Employing Coupled Cluster Theory

报告人：杨一凡博士 佛罗里达大学

报告时间：2023年12月29日（周五）15：00

报告地点：唐敖庆楼C区526
主办单位：原子与分子物理研究所

报告人简介：
杨一凡博士师从丁益宏教授，于2013年在吉林大学理论化学研究所取得硕士学位。2014年加入海德堡大学的Lorenz S. Cederbaum教授课题组（德国国家科学院院士，国际分子量子科学院院士，马克思普朗克原子物理所外聘专家）并于2020年取得博士学位。2021年加入佛罗里达大学John F. Stanton课题组（国际分子量子科学院院士）。主要研究方向为使用高精度的耦合簇方法（CC和EOM-CC）研究较大分子体系（富勒烯和碳环）电子结构。基于纯理论计算的研究结果，已经发表在Angew. Chem.，Sci. Chem., Phys. Chem. Chem. Phys. (2021年编辑推荐), J. Phys. Chem. Lett., 等知名杂志上。

摘要:
Carbon allotropes are simple and complex at the same time. They are made of a simple element, namely carbon, and possess complex electronic states. By employing the state-of-the-art coupled cluster theory, we studied the ground and excited states of carbon allotropes and their derivatives, i.e., endohedral fullerenes and endocircular carbon rings. Interestingly, despite the charge-separated states of endohedral fullerenes, we found several hitherto unknown non-charge-separated states, i.e., caged-electron state, split-electron state, and encircular-electron state. The weakness of coupled cluster is also mentioned.
References:
1) S.-J. Hou, Y.-F. Yang*, Z.-H. Cui*, and L. S. Cederbaum*. Can anions possess bound doubly-excited electronic states? Chem. Sci. (just accepted)
2) Y.-F. Yang, and L. S. Cederbaum*. Endocircular Li Carbon Rings. Angew. Chem., 2021, 60, 16649.
3) Y.-F. Yang, and L. S. Cederbaum*. Caged-electron States and Split-electron States in Endohedral Alkali C60. Phys. Chem. Chem. Phys., 2021, 23, 11837. (2021 HOT PCCP article)
4) Y.-F. Yang, E. V. Gromov, and L. S. Cederbaum*. Caged-Electron States in Endohedral Li Fullerenes. J. Phys. Chem. Lett., 2019, 10, 7617.