< Back to previous page

Publication

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations

Journal Contribution - Journal Article

Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
Journal: ACS nano
ISSN: 1936-0851
Volume: 4
Pages: 6665 - 6672
Publication year:2010
Keywords:A1 Journal article
BOF-keylabel:yes
BOF-publication weight:10
CSS-citation score:3
Authors:International
Authors from:Higher Education
Accessibility:Closed