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Charge density in disordered boron carbide:B12C3. An experimental and ab-initio study.

Published online by Cambridge University Press:  01 February 2011

Gianguido Baldinozzi ,
Michaël Dutheil ,
David Simeone  and
Andreas Leithe-Jasper
Gianguido Baldinozzi
Affiliation:
SPMS, CNRS Ecole Centrale Paris, F 92295 Châtenay-Malabry, France
Michaël Dutheil
Affiliation:
SPMS, CNRS Ecole Centrale Paris, F 92295 Châtenay-Malabry, France
David Simeone
Affiliation:
LM2E, CEA, CE Saclay, F 91191 Gif-sur-Yvette, France
Andreas Leithe-Jasper
Affiliation:
NIRIM, Namiki 1-1, Tsukuba Ibaraki 305-0044, Japan
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Abstract

A charge density study of boron carbide B12C3 single crystals at different temperatures allows a quantitative description of the electron density responsible for chemical bonding. These results, based on direct observations, are compared to previous models of bonding. This description points out that structural features are more complex than suggested by simple qualitative models. The effects of chemical substitution, the characteristics of the interatomic bonding, the charge transfer and the bond strength are discussed and compared to the information obtained from previous conventional refinements and ab-initio calculations in disordered B12C3.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 730: Symposium V – Materials for Energy Storage, Generation, and Transport , 2002 , V7.4
Copyright
Copyright © Materials Research Society 2002

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