报告人： 加拿大阿尔伯塔大学University of Alberta化学系教授 Arthur Mar

　　报告题目： How to Look for Compounds

　　报告时间： 2017年5月16日上午10点

　　报告地点： 中国科学院理化技术研究所1号楼403会议室

　　报告摘要：

　　How can we find new compounds and predict their structures and properties? For molecular compounds, particularly organic ones, chemists have a good grasp of reactivity and can exercise considerable control over bond formation, to a degree that the illusion of chemical “design” takes hold. For extended inorganic solids, in contrast, the ability to prepare targeted compounds with specific structures is greatly limited. Even among the simplest types of solid state compounds, namely equiatomic binary phases AB (where A and B represent all possible combinations of two elements in the periodic table), the classic geometrical ideas of radius ratio rules developed by Pauling are only an imperfect starting point for structure prediction. We are exploring chemometric methods (“principal component analysis”) to establish what parameters are important in determining crystal structures of binary phases AB. This approach augments ongoing efforts in data mining to identify new compounds exhibiting low thermal conductivity for thermoelectric applications.