Structural preference versus metal within the MB2C2 (M = Mg, Sc, Ca, Y, Ln) phases: The coloring problem revisited by DFT calculations

Angewandte Chemie - International Edition

Volumn 44, Issue 46, 2005, Pages 7542-7545

  Rocquefelte, Xavier ^a   Boulfelfel, Salah Eddine ^a,b   Yahia, Mouna Ben ^a   Bauer, Josef ^a   Saillard, Jean Yves ^a   Halet, Jean François ^a  

^a Laboratoire de Chimie du Solide et Inorganique Moleculaire de Rennes   (France)

^b MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

Author keywords

Boron carbides; Density functional calculations; Electronic properties; Inclusion compounds; Structural arrangements

Indexed keywords

BORON COMPOUNDS; NUCLEAR MAGNETIC RESONANCE; SPECTROSCOPIC ANALYSIS; TENSORS;

ELECTRIC-FIELD GRADIENT TENSOR COMPONENTS; INCLUSION COMPOUNDS;

ELECTRIC FIELDS;

EID: 28344442350     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200503080     Document Type: Article

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