I want to calculate surface energy for gold nanorod containing different facets i.e. 100,110,111etc (see in attachment), before I calculated surface energy for different surfaces but not for nanorod with many surfaces.
I would really apperciate your help/suggestions!
Thanks!
Two suggestions:
1. Work out the area of each facet and calculate a weighed sum of your pre-calculated surface energies for each facet.
2. Calculate the energy for the whole nanorod, take the energy difference to as many gold atoms in bulk and then divide by some suitable measure of the area of the rod. Two ways to get the area:
2a) use the sum of the areas from 1, or
2b) calculate the convex hull of your atoms. This can be done in no time by just feeding your xyz coordinates into qhull (link attached) and for your attached file it comes to about 8299Å^2.
The last way is of course more precise and allows you to relax the coordinates, but it would be rather interesting to see how large the difference between 1 and 2 is.
Hope this helps.
www.qhull.org/
Shahid,
Surface energy in the Gibbsian sense is simply calculated as the excess energy over its bulk counterpart. As such when you calculate the excess energy for a given surface orientation, the very first thing is to calculate the energy in the perfect bulk configuration. See one of the article I wrote on the subject a while back: Dingreville et al, JMPS 2005. We have examples on nanorod. Another article in MSME also deal with the subject from a modeling point f view: Dingreville et al. Modelling Simul. Mater. Sci. Eng. 16 (2008) 025002.
This should be more than enough to get you jump started.
Best,
RMPD
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