QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: NW on June 13, 2019, 11:36

Title: Li+
Post by: NW on June 13, 2019, 11:36

Hello,

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

Thanks

Title: Re: Li+
Post by: Petr Khomyakov on June 14, 2019, 14:04

Please could you clarify what you want to do?

Title: Re: Li+
Post by: NW on June 14, 2019, 14:24

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

Title: Re: Li+
Post by: Petr Khomyakov on June 17, 2019, 08:56

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.

Title: Re: Li+
Post by: Anders Blom on July 19, 2019, 13:08

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

Title: Re: Li+
Post by: Petr Khomyakov on July 19, 2019, 15:07

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.