Bader charge analysis of adsorption on surface
Posted: Thu Aug 24, 2023 1:26 pm
Hello,
I did Bader charge analysis on the system, which is oxygen absorbed on the metal carbide (MC) surface.
From the manual, I learned the procedure: ZVAL - CHARGE from ACF.dat = Bader charge.
And I did the following, but I was wondering that when Calculating Bader charge of adsorption on surface,
I think Bader charge should be calculated as follows: Bader charge of MC+O - Bader charge of MC - ZVAL of oxygen = Bader charge of surface adsorption.
Is it correct?
Thank you.
I did Bader charge analysis on the system, which is oxygen absorbed on the metal carbide (MC) surface.
From the manual, I learned the procedure: ZVAL - CHARGE from ACF.dat = Bader charge.
And I did the following, but I was wondering that when Calculating Bader charge of adsorption on surface,
I think Bader charge should be calculated as follows: Bader charge of MC+O - Bader charge of MC - ZVAL of oxygen = Bader charge of surface adsorption.
Is it correct?
Thank you.