Dear all,

I want to know if it is possible using Dmol3 to calculate metal-ion adsorption on substrates, such as the Fe3+ adsorb on graphene instead of Fe atom. I know the charge can be set at the Setup tab of DMol3 Calculation dialog, where can specify the total charge on the molecule or unit cell. However, I just want to add charges to the adatom. In some chemical software, such as Gaussian, charges can be added to a specific atom. So, I want to know can Dmol3 does this?

Actually, I do not know what is the difference between adding charges to the whole system and a specific atom. I think even just adding charges to a specific atom, the charge still diffusion to the whole system after relaxation.

Best, Pan