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- W2078463701 abstract "Abstract Structural minima of neutral and negatively charged CuO 6 clusters have been investigated within density functional theory and a plane-wave approach. Among the lower energy structures, three isomers made of CuO 2 complexes and two isomers featuring a double ozonide Cu(O 3 ) unit lie within a few hundredths of eV. Isomers containing CuOOO chains are higher in energy. Formation of Cu(O 3 ) units is accompanied by hybridization between O 2p - and Cu 3d -like states. We highlight analogies and differences between our results and the structural identification proposed in the framework of photoelectron spectroscopy experiments." @default.
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- W2078463701 date "2002-04-01" @default.
- W2078463701 modified "2023-10-16" @default.
- W2078463701 title "Identifying structural building blocks in CuO 6 clusters: CuO 2 complexes vs CuO 3 ozonides" @default.
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- W2078463701 doi "https://doi.org/10.1016/s0009-2614(02)00385-8" @default.
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