Computational studies of catalytic particles for carbon nanotube growth


Journal Article (Review)

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 mecha- nism and temperature. It has also been observed that the melting mechanism for small clusters is different to that of larger clusters. Copyright © 2009 American Scientific Publishers doi:10.1166/jctn.2009. 1001.

Full Text

Duke Authors

Cited Authors

  • Bolton, K; Ding, F; Börjesson, A; Zhu, W; Duan, H; Rosén, A; Harutyunyan, AR; Curtarolo, S

Published Date

  • January 1, 2009

Published In

Volume / Issue

  • 6 / 1

Start / End Page

  • 1 - 15

International Standard Serial Number (ISSN)

  • 1546-1955

Digital Object Identifier (DOI)

  • 10.1166/jctn.2009.1001

Citation Source

  • Scopus