Hi RG members,
I wonder how can we choose which pseudo potential of hydrogen in VASP used to passivate a PbSe quantum dot or surface? I want to calculate DOS of PbSe surface and through literature I came to know that PbSe surface has dangling bonds and needs a hydrogen-like-atom to saturate it. In VASP theres a lot of pseudopotential for H including H.5 H.66 H1.5 and so on. I dont know which one is suitable for dangling bond of Pb and Se atoms dangling bond. Any advice?
Thank you
You should (as always) use an fully-relativistic pp for hydrogen atom. Hydrogen is one of a special species... The only electron in H at. is at the same time core and valence el. with enormous ionization energy value (of about ~13.6 eV). Also the H atom is the smallest one, so it's movement requires special (QM) treatment.
IMO a general rule is: use the best (more open) configuration that your hardware can digest.
done.
Thank you for your answer. Actually I want to use hydrogen-like-atom to passivate the PbSe surface in which it requires special pseudopotential hydrogens. In VASP it has H.33 H.65 H1.5 and so on. I want to choose the exactly potential to passivate Pb and Se surface dangling bond t. But not sure which one should be used. Can you give me some advices?
I think your meaning is to passivate dangle bonds with appropriate H preudo potential.
So an convenient way is to refer published papers...
Howerver, if you want a theory (guide), I think you may check the theory " the electron counting rule (ECR)"
cheers
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