Theoretical study on six-fold coordinated silicon in silicophosphate compounds

Canadian Journal of Chemistry

Volumn 84, Issue 8, 2006, Pages 1024-1030

  Rabaâ, Hassan ^a   Bkiri, Fatima ^a  

^a IBN TOFAIL UNIVERSITY   (Morocco)

Author keywords

B3LYP; Band structure; DFT; Hartree Fock; IR frequencies; Model cluster; Silicophosphate; SiO6; Tight binding calculations

Indexed keywords

BAND STRUCTURE; DATA ACQUISITION; INFRARED RADIATION; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION; SILICON COMPOUNDS;

B3LYP; HARTREE-FOCK; IR FREQUENCIES; MODEL CLUSTER; SILICOPHOSPHATE; TIGHT-BINDING CALCULATIONS;

SILICON;

PHOSPHATE; SILICON DERIVATIVE;

ARTICLE; ATOM; CHEMICAL BINDING; CHEMICAL BOND; CLUSTER ANALYSIS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; EXPERIMENTAL STUDY; HIGH ENERGY PHOSPHATE; THEORETICAL STUDY;

EID: 33846408682     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V06-126     Document Type: Article

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