Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method

The effects of spin contamination errors in the optimized geometry of oxygen-adsorbed Au cluster model systems were examined by using broken symmetry geometry optimization (BS-opt) and an approximate spin-projected broken symmetry geometry optimization (AP-opt) method combined with the hybrid densit...

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Bibliographic Details
Published in:Catalysis today 2009-05, Vol.143 (3), p.282-285
Main Authors: Okumura, M., Kitagawa, Y., Yabushita, H., Saito, T., Kawakami, T.
Format: Article
Language:English
Subjects:
AP-opt method
Au cluster
Catalysis
Chemistry
DFT
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary:The effects of spin contamination errors in the optimized geometry of oxygen-adsorbed Au cluster model systems were examined by using broken symmetry geometry optimization (BS-opt) and an approximate spin-projected broken symmetry geometry optimization (AP-opt) method combined with the hybrid density functional (B3LYP) method. The AP-opt method effectively eliminated spin contamination errors from the BS-opt calculations of optimized geometry and energy of Au n –O 2 ( n = 1, 2 and 13) model systems.
ISSN:0920-5861
1873-4308
DOI:10.1016/j.cattod.2008.11.016