Author Topic: Li+  (Read 211 times)

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Offline NW

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Li+
« 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

Online Petr Khomyakov

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Re: Li+
« Reply #1 on: June 14, 2019, 14:04 »
Please could you clarify what you want to do?

Offline NW

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Re: Li+
« Reply #2 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.

Online Petr Khomyakov

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Re: Li+
« Reply #3 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.

Offline Anders Blom

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Re: Li+
« Reply #4 on: July 19, 2019, 13:08 »
Petr, might it be possible to assign a compensation charge to the Li atom?

Online Petr Khomyakov

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Re: Li+
« Reply #5 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.