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

  • Gianguido Baldinozzi (a1), Michaël Dutheil (a1), David Simeone (a2) and Andreas Leithe-Jasper (a3)


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.



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