Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O2

Journal of Chemical Physics

Volumn 117, Issue 23, 2002, Pages 10597-10603

  Wells Jr , David H ^a   Delgass, W Nicholas ^a   Thomson, Kendall T ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; GOLD; OXYGEN; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; EFFECTIVE CORE PSEUDO POTENTIALS; ELECTRON AFFINITY; FRONTIER ORBITAL THEORY; GAS-PHASE REACTIVITY; GOLD CLUSTER GEOMETRY; LOCAL SPIN DENSITY APPROXIMATION; VERTICAL DETACHMENT ENERGIES;

STATISTICAL MECHANICS;

EID: 0037115857     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1520137     Document Type: Article

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