Bader Charge Calculation Analysis

Bader charge density analysis

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sgy002
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Joined: Tue Nov 13, 2018 5:11 pm

Bader Charge Calculation Analysis

Post by sgy002 » Mon Dec 10, 2018 11:20 pm

Hello all,
I am trying to study charge transfer between transition metal clusters composed of 13 atoms and the different planes (mainly <100>, <110>, and <111>) of rutile surfaces. After performing geometry relaxation of my system, i did bader charge analysis. I have observed that
1) Negative charge on clusters with Rutile <100> surface
2) Positive charge on clusters with other surfaces
What you all think on this scenario ? Does it make sense ?

Transition metal clusters comprise of Iron, Cobalt, and Ruthenium.

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