Systematic trends in boron icosahedral structured materials

Boron materials exist in many different structures with an important similarity that they all contain connected B 12 icosahedra. Various structures that hold potential for super-hard material properties are examined using ab initio computational techniques. Systematic trends are established. The cha...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2008-08, Vol.403 (17), p.2760-2767
Main Authors: Letsoalo, Thabo, Lowther, J.E.
Format: Article
Language:English
Subjects:
Borides
Bulk modulus
Charge density
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Electronic structure
Electronic structure of disordered solids
Exact sciences and technology
Physics
Theories and models
localized states
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Summary:Boron materials exist in many different structures with an important similarity that they all contain connected B 12 icosahedra. Various structures that hold potential for super-hard material properties are examined using ab initio computational techniques. Systematic trends are established. The charge density between all B–B bonds in each structure that are examined and it is suggested that hardness of the material may, in part, relate to the average charge density between the boron bonds. Atoms connecting the B icosahedra donating charge that enhance the strength of the B–B bonds.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2008.02.023