Correlation of bond metallicity measures to electronegativity for binary oxides
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DOI: 10.1002/qua.25548
Abstract: 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… read more here.
Keywords: bond metallicity; bond; density; critical points ... See more keywords