A density functional study of CuO2 molecules: structural stability, bonding and temperature effects

Structural and electronic properties of neutral and anionic CuO2 molecules are investigated within density functional theory. The lowest energy structures are the bent CuOO and the linear OCuO−. Consideration of temperature effects via first-principles molecular dynamics simulations allows to conclude that two CuO2− isomers (bent CuOO− and CuO2− side-on) coexist at very close energies in the measured photoelectron spectrum, for different spin states. Among the isomers of CuO2, bonding is the most covalent in the linear OCuO molecule.