Ab initio calculation of structural properties of C3B and C5B compounds
نویسندگان
چکیده
The structural properties of three-dimensional ordered phases of C3B and C5B compounds were studied using the ab initio pseudopotential method. Two different stacking sequences, BC and BB, of graphite layers were considered. Results indicate that for C3B, the structure with hexagonally symmetric distribution of B atoms and BC stacking is stable, whereas for C5B, both BC and BB stackings are possible with BC stacking being more stable. In the case of C3B, the interlayer spacing is 3.43–3.45 Å, while for C5B, the interlayer spacing is 3.00 Å. @S0163-1829~97!05102-3#
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