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

Catalysis Today

Volumn 143, Issue 3-4, 2009, Pages 282-285

  Okumura, M ^a,b   Kitagawa, Y ^a   Yabushita, H ^a   Saito, T ^a   Kawakami, T ^a  

^a OSAKA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

AP opt method; Au cluster; DFT

Indexed keywords

AP-OPT METHOD; AU CLUSTER; BROKEN SYMMETRIES; DFT; GEOMETRY OPTIMIZATIONS; HYBRID DENSITY FUNCTIONAL; MODEL SYSTEMS; OPTIMIZED GEOMETRIES; OXYGEN MOLECULES; SPIN CONTAMINATIONS; THEORETICAL INVESTIGATIONS;

DENSITY FUNCTIONAL THEORY; ERRORS; HYBRID SYSTEMS; OPTIMIZATION; OXYGEN; PROBABILITY DENSITY FUNCTION; REQUIREMENTS ENGINEERING; SPIN DYNAMICS;

COMPUTATIONAL GEOMETRY;

EID: 67349131891     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2008.11.016     Document Type: Article

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