Density functional theory study of the structures and stabilities of CuO and CuO3

Abstract

Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO − 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located on the potential energy hypersurfaces of CuO − 3 and CuO 3 . The isomers formed by O 2 bonded to CuO in side-on and end-on coordination are more stable than those containing an O 3 subunit.

Spectroscopic Characterization of a Copper(III) Trisuperoxide Complex Bearing Both Side-On and End-On Ligands

“…Mononuclear copper oxides and dioxygen complexes that serve as simple models in understanding the copper and dioxygen interactions have been the subject of a number of experimental − and theoretical studies. − In the case of CuO 6 , two isomers with the OCuO(O 2 ) 2 and Cu(O 2 ) 3 geometries were proposed to coexist in the gas phase from anion photoelectron spectroscopic study . However, both structures were theoretically predicted not to be the global minima on the potential energy surfaces of CuO 6 .…”