Negatively charged slab adsorbate system - is it a problem?
Posted: Sun May 21, 2006 11:06 pm
I am investigating the adsorption of a negatively charged molecule on an insulating surface slab (slab is neutral). Basically, I am interested in the various adsorption geometries (i.e. bond distances and angles) for energy minimized configurations.
I am aware that dipole and quadrupole corrections are possible, but that they may significantly reduce convergence speed. My question is very simply, are the adsorption geometries substantially affected by optimizing a charged systems and do I need to be concerned with dipole/quadrupole corrections?
Or, may I simply energy minimize the system, extract the information I need and be on my way?
If I need to set the IDIPOL tag to 1, 2, or 3, which value should I choose to correspond to a particular lattice vector (I'm assuming the lattice vector normal to the surface?)?
I am aware that dipole and quadrupole corrections are possible, but that they may significantly reduce convergence speed. My question is very simply, are the adsorption geometries substantially affected by optimizing a charged systems and do I need to be concerned with dipole/quadrupole corrections?
Or, may I simply energy minimize the system, extract the information I need and be on my way?
If I need to set the IDIPOL tag to 1, 2, or 3, which value should I choose to correspond to a particular lattice vector (I'm assuming the lattice vector normal to the surface?)?