Getting confused with the direction of charge transfer

Bader charge density analysis

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mannabibhas
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Joined: Wed Apr 18, 2018 1:27 pm

Getting confused with the direction of charge transfer

Post by mannabibhas » Wed Apr 18, 2018 2:43 pm

Dear Users,
I am new to Bader analysis program. I have performed a charge transfer analysis between Reduced Graphene Oxide (RGO) sheet and Platinum (Pt) nano particles using Bader code. From the amount of charge present with Pt atom just before and after the attachment with RGO, I got a fractional positive charge transfer value.
Now my question is that how can I get the direction of charge transfer and how this charge transfer is related to the electron transfer both in terms of magnitude and direction ??


This may seem to be a very silly question to you but your answer will help me a lot in understanding charge transfer in better way.

I am looking forward to get your valuable reply..


Thanking you.
With regards,
Bibhas

graeme
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Location: University of Texas at Austin
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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.

mannabibhas
Posts: 2
Joined: Wed Apr 18, 2018 1:27 pm

Re: Getting confused with the direction of charge transfer

Post by mannabibhas » Thu Apr 19, 2018 4:42 am

Dear Graeme,

Thank you very much for your kind reply.

One more doubt that I bear is : If charge transfer takes place from say atom A to atom B , then electron transfer will be in the same direction or in opposite direction (i.e. from atom B to atom A).

I am eagerly waiting for your valuable reply.

Thanking you.
With regards,
Bibhas

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