Hello,
I wish to adsorb O2 (oxygen molecule) on a metal surface. To compute the energy of the isolated (free) molecule, I used a cubic box of length 15 Ang and the Gamma k-point. Is the approach correct or there is a better way?
Hello,
I wish to adsorb O2 (oxygen molecule) on a metal surface. To compute the energy of the isolated (free) molecule, I used a cubic box of length 15 Ang and the Gamma k-point. Is the approach correct or there is a better way?