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Does covalency decrease with coordination number?

Published in The Journal of chemical physics • Sep 1, 2025
NobleIDNI3P14W62R93S98
Authors:
Shorikov AO
,
Korotin DM
,
Anisimov VI

Abstract

It is traditionally believed that the degree of covalency of chemical bonds decreases with increasing coordination number, while the degree of ionicity increases. Using Bader charge analysis and our novel definition of atomic charges based on Wannier functions, we demonstrate that this expectation d...

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