Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5097
Title: Nanotube nucleation versus carbon-catalyst adhesion—probed by molecular dynamics simulations
Authors: Ribas, MA
Ding, F 
Balbuena, PB
Yakobson, BI
Keywords: Adhesion
Carbon nanotubes
Catalysts
Molecular dynamics method
Nanotechnology
Nucleation
Surface diffusion
Issue Date: 14-Dec-2009
Publisher: American Institute of Physics
Source: Journal of chemical physics, 14 Dec. 2009, v. 131, no. 22, 224501, p. 1-7 How to cite?
Journal: Journal of chemical physics 
Abstract: Catalytic nucleation of carbon nanotubes (CNTs) remains a challenge for the theory: Which factors and forces decide if the gathering sp²-network of atoms will adhere to the catalyst particle and fully cover it or the graphitic cap will liberate itself to extend into a hollow filament? This intimate mechanism cannot be seen in experiment, yet it can be investigated through comprehensive molecular dynamics. We systematically vary the adhesion strength (W[sub ad]) of the graphitic cap to the catalyst and temperature T (and C diffusion rate). Observations allow us to build a statistically representative map of CNT nucleation and define the conditions for growth or metal encapsulation in a fullerene-shell (catalyst poisoning). It shows clearly that weak W[sub ad], sufficient thermal kinetic energy (high T) or fast C diffusion favor the CNT nucleation. In particular, below 600 K carbon-diffusion on the catalyst surface limits the growth, but at higher T it fully depends on cap lift-off. Informed choice of parameters allowed us to obtain the longest simulated nanotube structures. The study reveals a means of designing the catalyst for better CNT synthesis, potentially at desirably low temperatures.
URI: http://hdl.handle.net/10397/5097
ISSN: 1089-7690 (online)
0021-9606 (print)
DOI: 10.1063/1.3266947
Rights: © 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in M. A. Ribas et al., J. Chem. Phys. 131, 224501 (2009) and may be found at http://link.aip.org/link/?jcp/131/224501.
Appears in Collections:Journal/Magazine Article

Files in This Item:
File Description SizeFormat 
Ribas_Nanotube_nucleation_versus.pdf1.76 MBAdobe PDFView/Open
Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

35
Last Week
0
Last month
1
Citations as of Jun 3, 2016

WEB OF SCIENCETM
Citations

30
Last Week
0
Last month
1
Citations as of Sep 24, 2016

Page view(s)

260
Last Week
0
Last month
Checked on Sep 25, 2016

Download(s)

265
Checked on Sep 25, 2016

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.