I want to study the adsorption energies of many different atoms to some surfaces. For that, I need to calculate the energies of free atoms (adsorbates) in a vacuum.
I understand that I am supposed to put an atom into a large cell to minimize its interactions with its periodic images.
However, I am confused, what kind of cell should I use.
Symmetric or asymmetric?
However, in the Computational Materials Physics course, I learned that it is better to put an atom into an FCC cell because the atom in that cell has the largest number of nearest neighbors which makes their influence on the atom as isotropic as possible and thus minimizes interactions caused by the finite size of the cell.
Which cell is better? A highly symmetric FCC, a slightly distorted orthorhombic, or some other one?