I am trying to calculate the work function from electrostatic difference potential and fermi energy by quantum atk software. I draw these two graph but they do not push each others. (please see the image). would you please guide me where is my mistake?
Hadi Jabbar Alagealy
Dear
I have four-layer of gold atoms in direction. each layer consists 25 atoms (the arrangement is 5x5). I want to calculate the work function of these structure that shall be 5.18 eV ( we know the work function of gold is 5.18). First I calculated the fermi energy then i calculated the electrostatic difference potential. based on the others paper the work function is the difference between electrostatic difference potential in vacuum and fermi energy. so I drew the these two graph but in my calculated graph EDP and fermi energy do not push each others. so I can not calculated the work function. I want to know why these two graph do not push each others.the picture below shows the correct graph that others used for calculation of WF.