Electronic structure of layered MB[sub 2]C rare-earth borocarbide compounds
Journal Article
·
· Journal of the American Chemical Society; (United States)
- Universite de Rennes I (France)
- Institut National des Sciences Appliquees, Rennes (France)
- Universitaet Wien, Vienna (Austria)
The electronic structure and bonding properties of the layered borocarbide compounds with the ThB[sub 2]C, [alpha]-UB[sub 2]C, and YB[sub 2]C structures are analyzed and compared by means of extended Huckel tight-binding calculations. These materials contain alternatively metallic and boron-carbon sheets. The results show that an ionic picture between the metallic and the boron-carbon sublattices is a good starting point to explain the arrangement observed in the different nonmetal networks. Thus, a formal charge of 4- per B[sub 2]C unit accounts for the structure of the B-C net in ThB[sub 2]C and [alpha]-UB[sub 2]C, whereas a formal charge of 3- must be attributed to the one in YB[sub 2]C. An alternative B[sub 2]C two-dimensional arrangement is proposed for the charge of 4- per B[sub 2]C. The semimetallic nature observed for all the anionic two-dimensional boron-carbon layers is discussed. In the three-dimensional materials, the metal-nonmetal bonding occurs primarily through electron donation from the anionic sublattice toward the metallic elements. Metallic behavior is expected for all the materials. 37 refs., 14 figs., 3 tabs.
- OSTI ID:
- 5182175
- Journal Information:
- Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 116:1; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
BORIDES
BORON COMPOUNDS
CALCULATION METHODS
CARBIDES
CARBON COMPOUNDS
COMPILED DATA
CRYSTAL STRUCTURE
DATA
ELECTRONIC STRUCTURE
ENERGY
INFORMATION
LAYERS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
RARE EARTH COMPOUNDS
THREE-DIMENSIONAL CALCULATIONS
TWO-DIMENSIONAL CALCULATIONS
360602 -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
BORIDES
BORON COMPOUNDS
CALCULATION METHODS
CARBIDES
CARBON COMPOUNDS
COMPILED DATA
CRYSTAL STRUCTURE
DATA
ELECTRONIC STRUCTURE
ENERGY
INFORMATION
LAYERS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
RARE EARTH COMPOUNDS
THREE-DIMENSIONAL CALCULATIONS
TWO-DIMENSIONAL CALCULATIONS