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Virginia Commonwealth University
DENSITY-FUNCTIONAL CALCULATIONS; DIOXYGEN. INFRARED-SPECTRA; ELECTRONIC-STRUCTURE; SOLID ARGON; TRANSITION-METAL; PHOTOELECTRON-SPECTROSCOPY; OXIDE CLUSTERS; VANADIUM-OXIDE; STRUCTURAL-PROPERTIES; MANGANESE OXIDE
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A Systematic Study Of Neutral And Charged 3d-Metal Trioxides And Tetraoxides, Kalpataru Pradhan, Gennady L. Gutsev, Charles A. Weatherford, Puru Jena
A Systematic Study Of Neutral And Charged 3d-Metal Trioxides And Tetraoxides, Kalpataru Pradhan, Gennady L. Gutsev, Charles A. Weatherford, Puru Jena
Physics Publications
Using density functional theory with generalized gradient approximation, we have performed a systematic study of the structure and properties of neutral and charged trioxides (MO3) and tetraoxides (MO4) of the 3d-metal atoms. The results of our calculations revealed a number of interesting features when moving along the 3d-metal series. (1) Geometrical configurations of the lowest total energy states of neutral and charged trioxides and tetraoxides are composed of oxo and/or peroxo groups, except for CuO3 − and ZnO3 − which possess a superoxo group, CuO4 + and ZnO4 + which possess two …