AVS 49th International Symposium
    Surface Science Tuesday Sessions
       Session SS2-TuM

Invited Paper SS2-TuM3
Initial Stages of Transition-Metal-Assisted Carbon Nanotube Growth: A First-principles Study*

Tuesday, November 5, 2002, 9:00 am, Room C-110

Session: Diffusion & Growth on Metal Surfaces
Presenter: Z. Zhang, Oak Ridge National Laboratory
Authors: Z. Zhang, Oak Ridge National Laboratory
Q. Zhang, The University of Texas at Arlington
J.C. Wells, Oak Ridge National Laboratory
X. Gong, Fudan University, China
Correspondent: Click to Email
The initial stages of catalytic growth of single-wall carbon nanotubes (SWNT) on transition metal clusters and surfaces are investigated using the first-principles molecular dynamics method. Selected nickel surfaces and magic-sized nickel clusters have been used as a paradigm for this type of catalyst. The method is based on density-functional theory using the local-density approximation with gradient corrections (GGA). The computation scheme is based on the expansion of valance electrons in a plane wave basis. The ultra soft pseudopotentials for nickel (Ni) and carbon (C) are employed to describe their interaction with ionic cores. The energetics involved in the elemental processes of SWNT growth, such as adsorption, diffusion, and nucleation of carbon atoms on the elemental facets of Ni magic clusters as well as on the different Ni surfaces, is investigated and compared, with the objective of identifying the precise role of catalytic clusters. We also investigate the energeticc involved in the possibility of a concerted motion in the atom supply and growth of a baby nanotube on a given surface. @FootnoteText@ * Research sponsored by the Material Sciences and Engineering Division Program of the Department of Energy (DOE) Office of Science and by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC for the US DOE under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC, and the National Science Foundation (NSF).