Theoretical study of the electronic and redox properties of different metal-substituted Lindqvist-type polyanions

Molecular Physics

Volumn 107, Issue 1, 2009, Pages 53-58

  Si, Yan Ling ^a,b   Chen, Wei Lin ^a   Wang, En Bo ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b JILIN AGRICULTURAL UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic structures; Lindqvist type polyanions; Redox properties

Indexed keywords

ATOMS; CATALYSIS; CATALYSTS; DIAMOND FILMS; DIMETHYL SULFOXIDE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HAFNIUM; MOLYBDENUM; MOLYBDENUM COMPOUNDS; ORGANIC POLYMERS; SOLIDS; TITANIUM COMPOUNDS; TUNGSTEN COMPOUNDS; ZIRCONIUM; ZIRCONIUM COMPOUNDS;

D-ORBITALS; HOMO-LUMO ENERGY GAPS; LINDQVIST-TYPE POLYANIONS; METAL SUBSTITUTIONS; REDOX PROPERTIES; SPIN DENSITIES; THEORETICAL STUDIES; TI ATOMS;

DENSITY FUNCTIONAL THEORY;

EID: 61349094678     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802705740     Document Type: Article

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