报告摘要：

Chemical bonds are the glue that holds molecules together. The deep understandings of chemical bonds between molecules or between adatom and substrate at atomic level are always important for both fundamental studies of catalyst, friction, vibration, etc., and for the further developments of novel nano-devices. Density functional theory (DFT) calculations could provide useful information on the understandings of the experimental observations, and more importantly, predict new properties of materials. Here we will show our DFT studies on the descriptions of various chemical bonds, from weak physisorption, such as the interaction between rare gas and metal surfaces, to strong chemisorption, such as Li atoms on various surfaces/metals. We also discuss how the chemical bonds affect the structural, magnetic, electronic, tribological, and/or vibrational properties of the systems, for their wide applications in different fields. 

报告人简介：