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International Journal of Quantum Chemistry

Volumn 90, Issue 1, 2002, Pages 386-402

Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe

(6) Nasluzov, Vladimir A a Rivanenkov, Vladimir V a Shor, Alexey M a Neyman, Konstantin M b Birkenheuer, Uwe b Rösch, Notker b

a INSTITUTE OF CHEMISTRY AND CHEMICAL TECHNOLOGY (Russian Federation)

b TECHNICAL UNIVERSITY OF MUNICH (Germany)

Author keywords

alumina; Adsorption; Cluster embedding; Density functional calculations; Quantum mechanical molecular mechanical

Indexed keywords

ALUMINA; BINDING ENERGY; CARBON MONOXIDE; ELECTRONIC STRUCTURE; INORGANIC ACIDS; LATTICE VIBRATIONS; MAGNETIC MOMENTS; MATHEMATICAL MODELS; NATURAL FREQUENCIES; OPTIMIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SURFACE PHENOMENA;

CLUSTER EMBEDDING; DENSITY FUNCTIONAL CALCULATIONS;

ADSORPTION;

EID: 0037026927 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.988 Document Type: Article

Times cited : (20)

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