报告题目：The mechanism of the bistability in crystals of dithioazolyl radicals
报告人：Juan J. Novoa
报告时间：2015年10月29日下午2:00
报告地点：中北理科大楼A510
报告人简介：
Juan J. Novoa，1981年在巴塞罗那大学获博士学位，1997年任巴塞罗那大学物理化学教授，是分子磁性研究的国际知名学者，主要从事分子电子结构、分子间相互作用、分子磁性等方面的理论研究，在, J. Am. Chem. Soc., Angew. Chem., Nature Commun., Chemical Science等国际著名期刊上发表了270篇论文。
报告内容简介：
Dithioazolyl radicals are one of the experimentally best studied molecule-based magnets presenting magnetic bistability. Among them, TTTA (see the attached figure) can serve as a prototype for the study of bistability in molecule-based magnets, due to the large amount of available experimental data. In this work, the results of static and dynamic first-principles computations on the high- and low-temperature structures of the TTTA crystal are presented. These results shed light into the keys that govern the mechanism of the bistability in molecule-based magnets.