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How to find material's bonding strength by Bader charge analysis?
Posted: Thu Jul 15, 2021 5:50 pm
by Bryan5
I am interested to find the Bimetallic material's bonding strenght. I have found convalent and mettalic bonding in Fe4Al13 through elecron localization function and charge density difference method. Now is it possible to calculate bonding strength of this material using bader charge analysis?
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Re: How to find material's bonding strength by Bader charge analysis?
Posted: Thu Jul 15, 2021 8:21 pm
by graeme
There are people who would say yes, based upon accumulation or depletion of charge density at bond critical points, and maybe the curvatures of the charge density at those points.
I would generally say no, not with any confidence. We only use it to see how charge has moved in a system, which may be correlated with bond strengths if you understand the nature of the bonding. It can at least tell you if species are interaction due to charge transfer.