报告题目：Computations on Fullerenes & Metallofullerenes
报 告 人：Zdenek Slanina
报告时间：2017年11月14日上午10：30-11：30
报告地点：能源与材料创新研究院215会议室
报告人简历：
ZS comes from the former Czechoslovakia - now the Czech Republic - where he got his MA degree from Charles University and PhD from the former Czechoslovak Academy of Sciences, both in physical chemistry. At the Academy, he had worked up to the senior-principal-research-scientist level at its Heyrovský Institute of Physical Chemistry and Electrochemistry. The 1985/86 period he spent at Hokkaido University as a JSPS fellow with Prof. Eiji Osawa, and with fullerenes - a topic he has since then been primarily involved with. However, as the Academy resources were not adequate to the field needs, he has been pursuing fullerenes and teaching various physical-chemistry subjects abroad. Inter alia, in Germany he was affiliated with the Max-Planck Institute for Chemistry (Otto-Hahn Institute). He had also served as professor at Toyohashi University of Technology, and elsewhere. His recent research co-operation has particularly been intense with fullerenists at the Institute for Molecular Science in Okazaki, TARA Center of the University of Tsukuba, the University of Arizona in Tucson, Soochow University, and HUST in Wuhan.
报告摘要：
Calculations have organically aided fullerene research from its early days, especially by selecting particularly stable species and predicting their spectral features, this being documented in the talk on several topical examples. Calculations can point out isomeric (metallo)fullerenes with high populations, and sometimes show that the species lowest in energy is actually not prevailing at the synthetic temperatures. Metals exhibiting high yields in series like X@C74 or Z@C82 can also be rationalized in terms of the encapsulation Gibbs energy.