Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
Source abstract
Abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Carbon Nanotubes in Composites · Graphene research and applications · Fullerene Chemistry and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry, University of Antwerp, Research group PLASMANT, Universiteitsplein 1, 2610 Antwerp, Belgium
Department of Materials Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-8656, Japan
Department of Mechanical and Nuclear Engineering, Penn State University, University Park, Pennsylvania 16801, United States
References (48)
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