Dear all,
I hope that there is some of you who has studied surfaces or thin
layers and has an idea on how to calculate the energy of the surface,
specifically the surface of the Au. I have calculated the energy surface
of the Au (100), (110) and (111), with 8, 12 and 15 layers and 4 plans
empty.
I am expecting that surface energy would converge when increasing the
number of layers but it is not the case in my calculations. The energy
always increase when adding layers in the case of (100) and (110) and
always decrease in the case of (111).
Has anyone any idea of the problem?
