Binding energy (convergence)
Posted: Fri Jun 24, 2011 8:21 pm
hi,
I am doing calculations to determine binding energy of different adatoms on different metals. My supercell has 7 atomic layers. The binding energy for N is 2.71 eV. When I change the supercell to 9 layers, the binding energy is 2.78 eV. Is the difference in the binding energies (0.07eV) negligible, so that I can continue using 7 layer? I would appreciate if someone would comment. I do not have a feel for how accurate should they be.
Thanks.
I am doing calculations to determine binding energy of different adatoms on different metals. My supercell has 7 atomic layers. The binding energy for N is 2.71 eV. When I change the supercell to 9 layers, the binding energy is 2.78 eV. Is the difference in the binding energies (0.07eV) negligible, so that I can continue using 7 layer? I would appreciate if someone would comment. I do not have a feel for how accurate should they be.
Thanks.