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利用第一性原理研究BN单壁管状团簇及其纳米管的几何结构、稳定性.几何结构分析表明,氮化硼单壁管状团簇的几何构型稳定无虚频且通过逐层生长的方式来增加长度,最终形成无限长纳米管.研究结果表明锯齿型氮化硼纳米管的生长核结合能更高,这与实验制备纳米管锯齿型比例居多的结果相符合。
The geometry and stability of BN single-walled tubular clusters and their nanotubes were studied by the first-principles principle.The geometric structure analysis showed that the geometrical configuration of the single-walled boron nitride clusters was stable and free from virtual frequency and grew layer by layer Way to increase the length of nanotubes finally formed infinite nanotubes.The results show that the growth of the sawtooth boron nitride nanotubes nuclear binding energy is higher, which is consistent with the experimental preparation of most of the nanotube zigzag type results.