Issue 15, 2014

Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors

Abstract

Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes.

Graphical abstract: Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors

Supplementary files

Article information

Article type
Paper
Submitted
05 Feb 2014
Accepted
25 May 2014
First published
27 May 2014

Nanoscale, 2014,6, 9206-9214

Author version available

Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors

U. Khalilov, A. Bogaerts and E. C. Neyts, Nanoscale, 2014, 6, 9206 DOI: 10.1039/C4NR00669K

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