Dear axel
Your advice was quite to the point ,that the code i wrote in my previous email doesn’t calculate bulk energy
because of the energy of atom on the surface.but i used periodic boundary condition.
when we use this boundary condition it gives us bulk property without considering the atoms on the surface.
I will be grateful if you help for this problem.
Thank you very much indeed
Malihe Razavi
Dear axel
I used the q-hull software to calculate surface area for different size of cluster with different number of atoms to define size dependent surface energy.
this surface area can be used directly in the formula.
but that doesn’t make the cluster surface a well defined entity. you just are using whatever heuristics are employed in this software. if i remember correctly, the qhull code simply takes the positions of atoms without considering their radii, which means that you will underestimate the surface and systematically more so, the smaller the clusters are. and like i mentioned before, this radius is not well defined.
axel.
