Bader charge analysis of adsorption on surface

[shkwon]

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.

[graeme]

that seems good to me