Ab initio calculation of structural properties ofC3B andC5B compounds
作者： Qiang Wang , Long-Qing Chen , James F. Annett
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摘要: The structural properties of three-dimensional ordered phases ${\mathrm{C}}_{3}$B and ${\mathrm{C}}_{5}$B compounds were studied using the ab initio pseudopotential method. Two different stacking sequences, BC BB, graphite layers considered. Results indicate that for ${\mathrm{C}}_{3}$B, structure with hexagonally symmetric distribution B atoms is stable, whereas ${\mathrm{C}}_{5}$B, both BB stackings are possible being more stable. In case interlayer spacing 3.43\char21{}3.45 \AA{}, while 3.00 \AA{}.
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