Computational Studies of Catalytic Particles for Carbon Nanotube Growth

Authors: Bolton, Kim; Ding, Feng; Börjesson, Anders; Zhu, Wuming; Duan, Haiming; Rosén, Arne; Harutyunyan, Avetik R.; Curtarolo, Stefano

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 1, January 2009 , pp. 1-15(15)

Publisher: American Scientific Publishers

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Abstract:

We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has been seen, for example, that the surface curvature—or local surface curvature—of the particle plays a dominant role in the melting mechanism and temperature. It has also been observed that the melting mechanism for small clusters is different to that of larger clusters.

Keywords: CLUSTER; MELTING; CARBON NANOTUBES; SIMULATIONS

Document Type: Review article

DOI: http://dx.doi.org/10.1166/jctn.2009.1001

Publication date: 2009-01-01

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Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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