六角氮化硼纳米带的几何和电子结构理论研究

本文采用密度泛函B3LYP方法在6-31G*水平上，对一系列不同宽度的锯齿型和扶手椅型六角氮化硼纳米带进行了理论研究。结果表明纳米带宽度对体系的性质有规律性的影响。随着宽度的增加，纳米带不同位置的硼氮键键长差异逐步减小从而提高了整个体系的共轭性；锯齿型纳米带的能隙单调减小而扶手椅型纳米带的能隙在减小的同时出现振荡，且振幅随宽度逐渐减小。锯齿型氮化硼纳米带的化学势在特定宽度出现了极值点。前线分子轨道的分布随着宽度的增加出现了非均匀分布，呈现出向边界偏移的现象。

Theoretical Investigation on structural and electronic properties of hexagonal boron nitride nanoribbon

A series of hexagonal zigzag and armchair boron nitride nanoribbons (h-ZBNNR and h-ABNNR) with different width have been investigated theoretically with 6-31G* basis sets at DFT level. The results show that the width of the ribbon affects the property regularly. With the increase of the width, the bond lengths become more homogeneous which results in the increase of the conjugation; the band gap of ZBNNR decreases and that of ABNNR quenches correspondingly. The chemical potential of h-ZBNNR appears a maximum at a certain width. The distribution of the frontier molecular orbitals shifts to the boundary regularly.