Progress in Understanding Controlled Single-Walled Carbon Nanotube Growth from Computer Simulations

Abstract

Density functional theory based on the PW91 and PBE exchange-correlation functionals was used to study processes that are expected to play a key role in single-walled carbon nanotube (SWNT) growth and continued growth. It is shown that Ni clusters adapt their shape to the shape of the SWNT end to which they are attached. The results also show that the presence of SWNTs affects Ostwald ripening of the catalyst metal clusters and that, under certain conditions, the net diffusion may be from larger to smaller clusters. Also, Ostwald ripening may affect the chiral distribution of the SWNTs.

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

“…Similarly, Raty et al [245] simulated SWCNT formation on an Fe nanoparticle over a 10 ps period, using a C-terminated bcc crystalline nanoparticle as a starting structure. More recent DFT-based studies of SWCNT CVD growth have been more successful through employing static, rather than dynamic, simulation methods (see below) [199,231,[246][247][248][249][250][251][252][253][254][255][256]. However, we note that just very recently, a dynamic DFT study on the bond dissociation of ethanol on a Ni 32 nanoparticle was reported [257].…”