International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
5 years ago

Correlation of bond metallicity measures to electronegativity for binary oxides

Correlation of bond metallicity measures to electronegativity for binary oxides
Chol Jun Kang
We have investigated alkali, alkaline-earth, and rutile binary oxides within density functional theory (DFT) and Bader's atoms-in-molecules theory, focusing on properties of bond and ring critical points, and their relations to band gap and Pauling electronegativity. We find linear relations of kinetic energy density, electron density, and the gap divided by kinetic energy density at the bond critical points to the difference of Pauling electronegativities of the cation and oxygen anion. At the ring critical points of rutile compounds, we also find that some bond metallicity measures are linearly related to the difference of electronegativities. This study extends our knowledge about the relations between bond critical points, band gap, and electronegativity, but also shows for the first time a quantitative relation between quantities at the ring critical points and global properties of the compounds. It is found that kinetic energy density, electron density, and the other bond metallic measures at the bond and ring critical points are linear to the difference of Pauling electronegativities of cation and oxygen anion for alkali, alkaline-earth, and rutile binary oxides. The observation extends the field's knowledge of the relations between chemical bond, band gap, and electronegativity.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25548

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