钴纳米线填充(12，0)硼氮纳米管的电子结构与磁性

采用基于密度泛函理论的第一性原理方法，研究了密排六方结构的Co₁₀纳米线填充（12，0）硼氮纳米管（BNNT）的结构稳定性、电子性质和磁性质。完全弛豫后的Co₁₀/BNNT（12，0）复合体系，外围的BNNT沿着Co₁₀纳米线的三重旋转对称轴变成了近似正三角形的结构。复合体系Co₁₀/BNNT（12，0）的形成是自发地放热过程。电荷由Co₁₀纳米线转移到BNNT上。Co₁₀纳米线最外层的Co原子与其近邻的N原子形成的Co-N键具有极性共价键特征。Co₁₀纳米线封装入BNNT后，其平均磁矩有所减小，但相对于纯BNNT，Co₁₀/BNNT（12，0）体系具有较大的磁矩值。同时复合体系Co₁₀/BNNT（12，0）表现出明显的半金属特征。因此这种稳定的纳米复合体系在高密度磁数据记录设备及自旋电子学器件等方面具有重要的应用价值。

Electronic structures and magnetic properties of Co nanowire encapsulated in (12, 0) boron nitride nanotube

The structural, electronic and magnetic properties of Co₁₀ nanowire encapsulated inside (12,0) boron nitride nanotube (BNNT) were investigated by the first-principles calculations. A approximate regular triangle cross section shape is formed for outer (12,0) BNNT in the relaxed geometry structure of Co₁₀/BNNT(12,0) system. Binding energy analysis shows that the combining processes of Co₁₀/BNNT(12,0) system is exothermic, and therefore the Co₁₀ nanowire can be encapsulated into semiconducting (12,0) BNNT and form a stable hybrid structure. The charges are transferred from Co₁₀ nanowire to more electronegative BNNT, and the formed Co-N bonds have polar covalent bond characteristics. The magnetic moment of Co₁₀/BNNT(12,0) system is smaller than that of the freestanding Co₁₀ nanowire. The stable Co₁₀/BNNT(12,0) system exhibit higher magnetic moment and half-metal character implying which can be useful for a wide variety of next-generation magnetic data storage and spintronics devices.