I had a question on dipole moment calculated. I have a neutral slab which has
no dipole moment (all zero values). After I add a molecule and optimize it gets
a value in z direction which is understandable. Now my question is: how do I
infer if it's getting charge from the surface of molecule itself injecting the
charge? Can that be related to the dipole moment?
What if after adsorbing molecule the dipole moment gets not only z value, but
also x or y. Is it possible to visualize that type of dipole moment? What is
(0,0,0) in this case with respect to, say, (0,1,1)?
thanks
Jonas
