摘要
We present a brief review of the most important efforts aimed at simulating single-walled carbon nanotube(SWNT)nucleation and growth processes using molecular dynamics(MD)techniques reported in the literature.MD simulations allow the spatio-temporal movement of atoms during nonequilibrium growth to be followed.Thus,it is hoped that a successful MD simulation of the entire SWNT formation process will assist in the design of chirality-specic SWNT synthesis techniques.We give special consideration to the role of the metal catalyst particles assumed in standard theories of SWNT formation,and describe the actual metal behavior observed in the reported MD simulations,including our own recent quantum chemical MD simulations.It is concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster,and that carbide formation does not seem to be a necessary requirement for nucleation and growth of SWNTs according to our most recent quantum chemical MD simulations.
基金
by a Core Research for Evolutional Science and Technology(CREST)grant in the Area of High Performance Computing for Multi-Scale and Multi-Physics Phenomena from the Japan Science and Technology Agency(JST)
One of the authors(SI)also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology(SCF)commissioned by the Ministry of Education,Culture,Sports,Science and Technology(MEXT)of Japan
Our own simulations were performed in part using the computer resources at the Research Center for Computational Science(RCCS),Okazaki Research Facilities,National Institutes for Natural Sciences,and at the Academic Center for Computing and Media Studies(ACCMS)at Kyoto University.
