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Molecular dynamics study of SWNT growth on catalyst particles without temperature gradients

Journal article
Authors Feng Ding
Kim Bolton
Arne Rosen
Published in COMPUTATIONAL MATERIALS SCIENCE
Volume 35
Issue 3
Pages 243-246
ISSN 0927-0256
Publication year 2006
Published at Department of Physics (GU)
Pages 243-246
Language en
Keywords single-walled carbon nanotubes; carbon nanotubes; molecular dynamics; vapor-liquid-solid model; chemical vapor deposition; temperature gradient
Subject categories Physical Sciences

Abstract

A temperature gradient (TG) is often included in the Vapor-Liquid-Solid model to describe catalyzed nucleation and growth of carbon nanotubes (CNTs). Although the TG may be important to describe the growth of large CNTs, it has been suggested that a carbon concentration gradient (CG) is more important for the growth of single-walled carbon nanotubes (SWNTs) on small catalyst particles. The molecular dynamics study performed here shows that the CG is more important than the TG for the growth of SWNTs on small metal particles and that SWNTs growth can, in fact, even occur in the presence of an opposing TG (i.e., the SWNTs grow from the hot region of the catalyst particle). This shows that a TG is not required for SWNT growth on small catalyst particles.

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