QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: khariyahA on November 24, 2021, 20:21

Title: Charge transfer
Post by: khariyahA 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 :)

Title: Re: Charge transfer
Post by: Petr Khomyakov 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.

Title: Re: Charge transfer
Post by: khariyahA 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 ?