Transition metal substitution in ETS-10: DFT calculations and a simple model for electronic structure prediction

Chemistry of Materials

Volumn 21, Issue 7, 2009, Pages 1232-1241

  Shough, Anne Marie ^a   Doren, Douglas J ^a   Ogunnaike, Babatunde ^b  

^a UNIVERSITY OF DELAWARE   (United States)

^b University of Delaware   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CHARGE SEPARATIONS; D ELECTRONS; DENSITY-FUNCTIONAL THEORIES; DFT CALCULATIONS; EMBEDDED CLUSTERS; ENERGY CHANGES; IONIC RADIUS; KEY FACTORS; LINEAR COMBINATIONS; METAL COMBINATIONS; METAL SUBSTITUENTS; O CHAINS; PHOTO-CATALYTIC ACTIVITIES; PHOTOCATALYTIC PROPERTIES; SIMPLE MODELS; STRUCTURE PREDICTIONS; TRANSITION-METAL SUBSTITUTIONS;

CHROMIUM; ELECTRIC CONDUCTIVITY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; METALLIC COMPOUNDS; MOLYBDENUM; NIOBIUM; PHOTOCATALYSIS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 65249180578     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm8021177     Document Type: Article

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