Publications [#261078] of Stefano Curtarolo

Papers Published
  1. Bolton, K; Ding, F; Börjesson, A; Zhu, W; Duan, H; Rosén, A; Harutyunyan, AR; Curtarolo, S, Computational studies of catalytic particles for carbon nanotube growth, Journal of computational and theoretical nanoscience, vol. 6 no. 1 (2009), pp. 1-15 [doi] .

    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.