Li+

[NW]

Hello,

I am looking to find a way to import Li+ in my calculations. Is it possible to do that in ATK?

Thanks

[Petr Khomyakov]

Please could you clarify what you want to do?

[NW]

I need to deliver lithium ion directly in my calculations. I think I need a pseudopotential for this aim.

[Petr Khomyakov]

There is no special Li+ pseudopotenial, at least not in QuantumATK. My guess that you should use regular Li atoms described with a conventional pseudopotential. I guess Li atoms may become ionic (Li+) after inserting them into some specific environment/material by donating an electron or its fraction to other species in the system, which is system-dependent indeed.

[Anders Blom]

Petr, might it be possible to assign a compensation charge to the Li atom?

[Petr Khomyakov]

I guess it is technically possible for any element of the Periodic Table, including Li atoms. The question is whether doped Li is representative for Li+ in the particular study of interest, which is not described in the original post.