Chemical Sciences Division,
Oak Ridge National Laboratory, Tennessee, USA
题目: Chemical and Physical Properties of Graphene from First Principles
地点： 910-208 学术报告室
摘要：sp2 carbon is unique in that it forms a stable two-dimensional honeycomb lattice in a three-dimensional world. Although this fact has been known for many decades, fruitful exploration of this uniqueness has become mainstream only recently. In this talk, I will discuss our work in this area in the past four years by using first principles density functional theory. I will address chemical functionalization of graphene, the p electronic structure of nanographenes and graphene nanoribbons, the metal-graphene interface, and porous graphene for gas separation. Seemingly simple, the interplay of p electrons in a two-dimensional lattice turns out to be complicated, especially when zigzag edges are present. The p electrons can also chemically interact with a metal surface, leading to a buckled up graphene sheet. If one creates a hole in the graphene lattice, this hole can be very selective for certain molecules to pass through. You will hear all these interesting properties of graphene in this talk.
DE-EN JIANG, Ph.D.
Member of R&D staff
Nanomaterials Chemistry Group
Chemical Sciences Division, Oak Ridge National Laboratory
Mailing address: P.O. Box 2008, MS 6201, Oak Ridge, Tennessee 37831-6201, USA
Phone: +1 (865) 574-5199 (work); Fax: +1 (865) 576-5235