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Density functional theory study of the structures and stabilities of CuO3.0.CO;2-A/asset/equation/tex2gif-ueqn-1.gif?v=1&t=h5o28ngk&s=9862d64a9e75365110994a86b71266cf2b7722a2" class="inlineGraphic"> and CuO3

✍ Scribed by Zexing Cao; Miquel Solà; Hui Xian; Miquel Duran; Qianer Zhang

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
171 KB
Volume
81
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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