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Structural Preference versus Metal within the MB 2 C 2 (M=Mg, Sc, Ca, Y, Ln) Phases: The Coloring Problem Revisited by DFT Calculations
Author(s) -
Rocquefelte Xavier,
Boulfelfel Salah Eddine,
Ben Yahia Mouna,
Bauer Josef,
Saillard JeanYves,
Halet JeanFrançois
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200503080
Subject(s) - preference , field (mathematics) , tensor (intrinsic definition) , content (measure theory) , spectroscopy , chemistry , combinatorics , metal , physics , crystallography , computer science , mathematics , pure mathematics , quantum mechanics , mathematical analysis , statistics , organic chemistry
The question of coloring : Calculations present a definite solution to the “coloring problem” in the MB 2 C 2 phases (M=Mg, Sc, Ca, Y, Ln; see picture of the four structure types). Electric‐field gradient tensor components from NMR spectroscopy readily allow differentiation between the different B/C topologies and give support to the theoretical results.