Surface energy anisotropy of iron surfaces by carbon adsorption

被引:24
作者
Hong, S [1 ]
机构
[1] Sejong Univ, Dept Phys, Seoul 143747, South Korea
关键词
ab initio; density-functional calculations; surface energy; surface diffusion; carbon; iron; crystal shape; growth;
D O I
10.1016/j.cap.2003.07.001
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
To investigate the surface energy anisotropy of carbon-adsorbed iron surfaces related to carbon nanotube growth we have performed self-consistent pseudopotential density-functional calculations. The iron particle's equilibrium shape is obtained from the Wulff construction using the calculated surface energies. We investigate the adsorption and diffusion of carbon atoms on the iron surfaces. It is found that the desorption energy of the carbon atoms and the activation energy for carbon diffusion are very different on different facets. Using the energetics of carbon-adsorbed iron surfaces, we evaluate the formation energies of the surfaces as a function of carbon chemical potential. Since the surface energies of the low-index iron facets are affected differently by the presence of carbon, the crystal shape is changed correspondingly. (C) 2003 Published by Elsevier B.V.
引用
收藏
页码:457 / 460
页数:4
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