期刊
CATALYSIS TODAY
卷 143, 期 3-4, 页码 282-285出版社
ELSEVIER
DOI: 10.1016/j.cattod.2008.11.016
关键词
Au cluster; AP-opt method; DFT
资金
- JST
- CREST
- Ministry of Education, Culture, Sports, Science, and Technology of Japan
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. (C) 2008 Elsevier B.V. All rights reserved.
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