Abstract:
Graphene is an important material with unique properties and accordingly many potential applications. A promising way to produce high-quality wafer-size graphene is chemical vapor deposition (CVD) on metal surfaces. To improve the sample quality, it is important to understand the atomic details during graphene growth. At the same time, to make devices, cutting graphene into different shapes is frequently required. In this talk, we focus on theoretical studies of the growth and cutting mechanisms. On Cu(111) surface, a significant carbon adsorption/diffusion induced surface relaxation characterized by the formation of bridging-metal (BM) structures is predicted. Dimer or CH is found to be the growth feeding species, depending on the growth condition. In CVD growth of graphene, hydrogen plays an important role and the dominant kinetic pathways are also determined by kMC simulations. Metal nanoparticle catalyzed cutting of graphene proceeds via a Pac-Man mechanism.
Biography:
Dr. Zhenyu Li is currently a Professor at Department of Chemical Physics, University of Science and Technology of China (USTC). He received his B.S. (1999) and Ph.D. (2004) degrees from USTC. After working as a Postdoc in University of Maryland at College Park and University of California at Irvine, he joined USTC as a faculty member in 2007. His research focuses on theoretical design and computational characterization of materials and physical/chemical processes, mainly based on electronic structure calculations and molecular simulations. Prof. Li has received a lot of honors and awards, including the Young Chemist Award from Chinese Chemical Society.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai