« previous next »
Pages: [1]   Go Down

Author Topic: Charge transfer  (Read 4482 times)

0 Members and 1 Guest are viewing this topic.

Offline khariyahA

  • Heavy QuantumATK user
  • ***
  • Posts: 26
  • Country: my
  • Reputation: 0
    • View Profile
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 :)
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
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.
Logged

Offline khariyahA

  • Heavy QuantumATK user
  • ***
  • Posts: 26
  • Country: my
  • Reputation: 0
    • View Profile
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 ?
Logged
Pages: [1]   Go Up
« previous next »