BN管状团簇到单壁纳米管的几何结构和电子性质

利用密度泛函理论(DFT),对氮化硼(BN)管状团簇的几何结构、稳定性和电子性质进行了研究.选取合适的BN结构单元作为结构生长基元，采用逐层生长的方式计算得到有限长度、不同截面尺寸的稳定管状团簇.结构中B-N交替排列，结构组成中的四元环和六元环数目均符合一般表达式.计算结果表明，通过适当组装管状团簇以及碳原子掺杂，可以制备出带隙可调的单壁氮化硼纳米管.

Structures and electronic properties of BN tubelike clusters and single-walled BN nanotubes

By using the density-functional theory (DFT) calculations, we investigate the geometric structures, stabilities and electronic properties of boron nitride (BN)n tubelike clusters and single-walled BN nanotubes (BNNTs). The stable tubelike clusters with finite length and different cross-section sizes were calculated by the layer-by-layer growth method. A family of stable tubelike structures with B-N alternating arrangement was observed when their structural units (four-membered rings (4MRs) and six-membered rings (6MRs)) obey the general developing formula. Our results also reveal that the single-walled BNNTs with a large bandgap, can be prepared by carbon atoms doping and tubelike clusters assembling.