演講:Structural, Electronic, and Energetic Properties in Nanomaterials: Ab Initio Calculations-11/27（三）14:00-18:002013/11/19
講 題：Structural, Electronic, and Energetic Properties in Nanomaterials: Ab Initio Calculations
講 者：Dr. Po-Liang Liu, Associate Professor of Graduate Institute of Precision Engineering, National Chung-Hsing University
Atomic modeling provides a way to (a) Interpret macroscopic observations by discriminating different competing models and (b) predict properties at conditions unobtainable by experiment. In this talk, we performed theoretical calculations to elucidate the thermodynamic and electronic properties of the interface structure and to identify the most stable bonding configuration that enables strain relaxation. We also undertake a series of ab initio calculations of the energy-band structural properties of the nanomaterials to predict the fundamental optical properties. In addition, topics of double-shell C60/C240 fullerenes with Stone-Wales defects for hydrogen storage and valence-Band Offsets of heterojunctions will be simply discussed in the end of this talk.