Getting confused with the direction of charge transfer

Bader charge density analysis

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graeme
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Re: Getting confused with the direction of charge transfer

Post by graeme » Wed Apr 18, 2018 10:21 pm

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.

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