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Offline khariyahA

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Charge transfer
« on: November 24, 2021, 20:21 »
Hi Sir,

Im currently studying about GNR for gas sensor. I have difficulty in interpreting and calculate charge transfer from mulliken population result.

I really need help and i appreciate any advice regarding this. Thankyou :)
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Offline Petr Khomyakov

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Re: Charge transfer
« Reply #1 on: November 25, 2021, 15:42 »
You might consider using the Bader analysis instead of Mulliken population, see https://docs.quantumatk.com/manual/Types/BaderCharges/BaderCharges.html and reference therein.

Another way is based on the electron density analysis, as described, e.g., in this paper First-principles study of the dipole layer formation at metal-organic interfaces, Paul C. Rusu, Gianluca Giovannetti, Christ Weijtens, Reinder Coehoorn, and Geert Brocks
Phys. Rev. B 81, 125403 – Published 3 March 2010.
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Offline khariyahA

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Re: Charge transfer
« Reply #2 on: December 8, 2021, 10:14 »
Thankyou Sir for your reply :)

I have another question. I have calculated adsorption energy and charge transfer. From the result, I obtained small values for adsorption energy, while large values for charge transfer. I wonder is there any relationship/connection explanation between adsorption energy and charge transfer ?
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