Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
57137 | Catalysis Today | 2009 | 4 Pages |
Abstract
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 Aun–O2 (n = 1, 2 and 13) model systems.
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Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami,