Author Topic: Surface electron affinity  (Read 1813 times)

0 Members and 1 Guest are viewing this topic.

Offline aschenk

  • Regular QuantumATK user
  • **
  • Posts: 8
  • Country: au
  • Reputation: 0
    • View Profile
Surface electron affinity
« on: December 7, 2011, 23:43 »
Hi,

I want to calculate the electron affinity of a surface. I know that there is a tutorial which shows how to do this for a single molecule, but is the process the same for a surface?

Thanks

Offline zh

  • QuantumATK Support
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Surface electron affinity
« Reply #1 on: December 8, 2011, 14:02 »
From the definition of electron affinity, I think than you employ the same procedure in the molecule case to estimate the electron affinity of a surface, i.e.,
the difference between the total energies of surface with N+1 electrons and  N electrons.