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Van, P. Helden
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article
Nanorod calculations on body-centered cubic iron : a method for estimation of size-dependent surface energies of metal nanocrystals
Abstract
Density functional theory calculations on various Fe nanorod morphologies were performed. The resulting excess energies of low coordinated ridge atoms increased with decreasing coordination number. It was found that the square root dependence of excess energy on coordination number is a good first estimate, but that Fe excess energies scale with the coordination number to the power of 0.82 after including surface energy corrections. A simple general model for the size-dependent surface energy of metal nanocrystals has also been derived. Using this model with the obtained parameters for iron showed that the average surface energy of various Fe nanocrystals per surface atom increases as the size of the nanocrystals decreases. On the other hand, the average surface energy normalized with respect to the surface area increased only slightly with a decrease in size.