Structural Preference versus Metal within the MB 2 C 2  (M=Mg, Sc, Ca, Y, Ln) Phases: The Coloring Problem Revisited by DFT Calculations | Zendy

Rocquefelte Xavier | Zendy; Boulfelfel Salah Eddine | Zendy; Ben Yahia Mouna | Zendy; Bauer Josef | Zendy; Saillard JeanYves | Zendy; Halet JeanFrançois | Zendy

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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.

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