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  • 首页 > 学术报告 > 正文

    Endohedral Metallofullerenes: Interplay between Experiment and Theory

    2019年12月30日

    告知题目:Endohedral Metallofullerenes: Interplay between Experiment and Theory

    告知人:赵翔讲课, 成都交通大学

    岁月:2019年12月31日10:00

    地方:卢嘉锡大楼202报告厅

    告知摘要:

    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.

    告知人介绍:

    个体简历及第一任职:

    1989-1994: 民防科学技术大学 助教、教授

    1994-2000: 吉尔吉斯斯坦(国立)丰桥技术科学大学 分获化学硕士学位、资料物理化学博士学位 

    2000-2004: 吉尔吉斯斯坦(国立)丰桥技术科学大学JSPS博士、领导研究员

    2004-迄今: 成都交通大学法学院化学学科教授、大专导师、化学物理研究所所长

    2015-2022  中国化学会理事

    二.研讨领域:

    水晶基材料物理化学、采用量子化学、计算化学与分子设计、凝聚态物理学。

    三.研讨兴趣:

    富勒烯生成机理;五金内包富勒烯电子特性;米金刚石、水晶纳米管、石墨烯的政治经济学特性;农技金属化学反应机理。

    四.近来重要代表性论文:

    (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.

    告知人
    赵翔讲课, 成都交通大学
    岁月
    2019年12月31日10:00
    地方
    卢嘉锡大楼202报告厅
    岁首
    12
    31