报告题目：Endohedral Metallofullerenes: Interplay between Experiment and Theory
报告人：赵翔教授, 西安交通大学
时间：2019年12月31日10:00
地点：卢嘉锡楼202报告厅
报告摘要：
Structural determination on the cage structures and metal positions is of great importance in the field of Endohedral Metallofullerenes (EMFs) chemistry, since these are essential in understanding the properties and considering the potential applications. However, as long as the fullerene cage becomes larger and distinct metal unit or cluster inside the carbon cage differs, the number of structural isomers increases dramatically and the behavior of EMFs varies significantly, Furthermore, because stability interchanges induced by the enthalpy-entropy interplay are possible, only the separation energy itself cannot predict relative stabilities in an isomeric system at high temperatures, resulting in large difficulty in determining the cage structure and investigating their properties. Recently, by means of a combined methodology of quantum chemistry and statistical mechanics, we studied several species of EMFs, including M@Cn, M2@Cn, and M3N@Cn. Our results reveal reasonable predictions on the cage structure of EMFs and may provide not only the profound understandings of electronic structures and specific chemical properties of EMFs but also the substantial supports to experimental observations.
报告人简介：
个人简历及主要任职：
1989-1994: 国防科学技术大学 助教、讲师
1994-2000: 日本(国立)丰桥技术科学大学 分获化学硕士学位、材料物理化学博士学位
2000-2004: 日本(国立)丰桥技术科学大学JSPS博士后、主任研究员
2004-至今: 西安交通大学理学院化学学科教授、博士导师、化学物理研究所所长
2015-2022 中国化学会理事
二．研究领域：
碳基材料物理化学、应用量子化学、计算化学与分子设计、凝聚态物理学。
三．研究兴趣：
富勒烯生成机理；金属内包富勒烯电子特性；纳米金刚石、碳纳米管、石墨烯的物理化学特性；有机金属化学反应机理。
四．近年来主要代表性论文：
(1) P. Zhao, S. F. Hu, X. Lu, X. Zhao*, Journal of Organic Chemistry, 2019, 84, 14571-14578.
(2) Y. X. Gu, Q. Z. Li, P. Zhao, X. Zhao*, Inorganic Chemistry, 2019, 58, 10629-10636.
(3) P. Zhao, X. Zhao*, M. Ehara, Inorganic Chemistry, 2018, 57, 2961-2964.
(4) W. W. Wang, J. S. Dang, X. Zhao*, S. Nagase, Nanoscale, 2017, 9, 16742-16748.
(5) Q.Z. Li, J.J. Zheng, X. Zhao*, S. Nagase, J. Org. Chem., 2017, 82, 6541-6549.
(6) R.S. Zhao, P. Zhao, M. Ehara, S. Nagase, X. Zhao*, J. Phys. Chem. C, 2016, 120, 1275-1283.
(7) P. Zhao, X. Zhao*, M. Ehara, Journal of Organic Chemistry, 2016, 81, 8169-8174.
(8) T. Yang, S. Nagase, T. Akasaka, JM. Poblet, K.N. Houk, M. Ehara, X. Zhao*, J. Am. Chem. Soc., 2015, 137, 6820-6828.
(9) P. Zhao, J. S. Dang, X. Zhao*, Phys.Chem.Chem.Phys. 2016, 18, 9709-9714.
(10) R. S. Zhao, X. Zhao*, X. Gao*, Chemistry - A European Journal, 2015, 21, 960-964.
(11) Q. Z. Li, J. J. Zheng, X. Zhao*, PhysChemChemPhys, 2015, 17, 20485-20489..
(12) H. Zheng, X. Zhao*, W. W. Wang, S. Nagase, Inorganic Chemistry, 2014, 53, 12911-12917.
(13) J. S. Dang, W. W. Wang, X. Zhao*, S. Nagase, Organic Letters, 2014, 16, 170-173.
(14) K. Yuan, Y. J. Guo, X. Zhao*, PhysChemChemPhys, 2014, 16, 27053-27064.
(15) H. Zheng, J. J. Zheng, L. He, X. Zhao*, J. Phys. Chem. C, 2014, 118, 24723-24729.
