Molecular structures and vibrations of neutral and anionic CuO{sub x} (x=1-3,6) clusters
- Department of Physics, Georgetown University, Washington, DC 20057 (United States)
- School of Computational Sciences, George Mason University, Fairfax, Virginia 22030 (United States)
- Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375-5345 (United States)
We report equilibrium geometric structures of CuO{sub 2}, CuO{sub 3}, CuO{sub 6}, and CuO{sub 6}{sup -1} clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to describe the exchange-correlation effects. The vibrational stability of all clusters is examined on the basis of the vibrational frequencies. A structure with C{sub s} symmetry is found to be the lowest-energy structure for CuO{sub 2}, while a Y-shaped structure with C{sub 2v} symmetry is the most stable structure for CuO{sub 3}. For the larger CuO{sub 6} and CuO{sub 6}{sup -1} clusters, several competitive structures exist with structures containing ozonide units being higher in energy than those with O{sub 2} units. The infrared and Raman spectra are calculated for the stable optimal geometries.
- OSTI ID:
- 20640743
- Journal Information:
- Physical Review. A, Vol. 69, Issue 2; Other Information: DOI: 10.1103/PhysRevA.69.023201; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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