Ru L 2,3 XANES theoretical simulation with DFT: A test of the core-hole treatment

Solid State Communications

Volumn 152, Issue 20, 2012, Pages 1880-1884

  Alperovich, Igor ^a,b   Moonshiram, Dooshaye ^a   Soldatov, Alexander ^b   Pushkar, Yulia ^a  

^a PURDUE UNIVERSITY   (United States)

^b SOUTHERN FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

D. Core hole effect; D. Relativistic DFT; E. Ru L 2,3 XANES; Ru complexes, catalysts of water oxidation

Indexed keywords

2 ,2-BIPYRIDINE; COMPUTATIONAL APPROACH; D. CORE-HOLE EFFECT; D. RELATIVISTIC DFT; DENSITY FUNCTIONAL THEORIES (DFT); FULL MULTIPLE SCATTERING; GREEN FUNCTION; MODEL COMPOUND; REAL-SPACE; RELATIVISTIC CALCULATIONS; RELATIVISTIC EFFECTS; SPIN ORBITS; THEORETICAL SIMULATION; TIME-DEPENDENT DFT; WATER OXIDATION; X-RAY ABSORPTION NEAR-EDGE STRUCTURE; XANES; XANES SPECTRA;

CATALYSTS; DENSITY FUNCTIONAL THEORY; GREEN'S FUNCTION; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY;

APPROXIMATION ALGORITHMS;

EID: 84865753435     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2012.08.004     Document Type: Article

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