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American Scientific Publishers, Journal of Computational and Theoretical Nanoscience, 1(6), p. 1-15

DOI: 10.1166/jctn.2009.1001

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Computational Studies of Catalytic Particles for Carbon Nanotube Growth

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.