QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: aschenk on December 7, 2011, 23:43

Title: Surface electron affinity
Post by: aschenk 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

Title: Re: Surface electron affinity
Post by: zh 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.