Title: Theoretical Approach to Functional System Consisting of Transition Metal Element(s): From Isolated Molecule to Molecular Crystal

Speaker: Prof. Shigeyoshi Sakaki, Kyoto University

Date: 2019-12-20 15:00 PM

Location: Room B311, Zengcengkui Building

Abstract：

Complex systems consisting of transition metal element(s) are important research targets in modern chemistry. They exhibit various geometries and chemical bonds, which are interesting from the viewpoint of pure chemistry. Also, some of them are useful functional materials such as catalyst, gas adsorbent, and sensing device, which are important from the viewpoint of applied chemistry. The varieties of geometry and chemical bond as well as rich reactivity and useful functions are results of their flexible electronic structure of transition metal element. In this regard, theoretical study by electronic structure calculation is indispensable for fundamental understanding and prediction of their chemistry.