Negatively charged slab adsorbate system - is it a problem?

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kp

Negatively charged slab adsorbate system - is it a problem?

#1 Post by kp » 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?)?
Last edited by kp on Sun May 21, 2006 11:06 pm, edited 1 time in total.

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Re: Negatively charged slab adsorbate system - is it a problem?

#2 Post by support_vasp » Wed Sep 11, 2024 1:28 pm

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