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The structural property of the layered compound, BC 2 N, is investigated by means of a semiclassical method. In order to examine the dependence of the structural stability of monolayers on atomic arrangements, cohesive energies of some polymorphic structures having various-sized unit cells are estimated based on the chemical bond energies. From calculations, it has been found that the stable structure of BC 2 N is formed so as to increase the number of both C-C and B-N bonds. The equilibrium crystal structures and the charge transfer of this material are also discussed based on an empirical method. |
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