Getting confused with the direction of charge transfer

Bader charge density analysis

Moderator: moderators

Post Reply
graeme
Site Admin
Posts: 2253
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Getting confused with the direction of charge transfer

Post by graeme »

Using the Bader analysis you can determine how much charge has been transferred from the Pt to the RGO. This gives you the magnitude of charge transfer and from which atoms and to which atoms the charge has moved. If you want a specific direction, then it sounds like you want to calculate a dipole moment, for which you do not need the Bader analysis.
Post Reply