Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, Puerto Rico.
J Am Chem Soc. 2010 Feb 10;132(5):1699-705. doi: 10.1021/ja908475v.
The intriguing electronic and magnetic properties of fully and partially hydrogenated boron nitride nanoribbons (BNNRs) were investigated by means of first-principles computations. Independent of ribbon width, fully hydrogenated armchair BNNRs are nonmagnetic semiconductors, while the zigzag counterparts are magnetic and metallic. The partially hydrogenated zigzag BNNRs (using hydrogenated BNNRs and pristine BNNRs as building units) exhibit diverse electronic and magnetic properties: they are nonmagnetic semiconductors when the percentage of hydrogenated BNNR blocks is minor, while a semiconductor-->half-metal-->metal transition occurs, accompanied by a nonmagnetic-->magnetic transfer, when the hydrogenated part is dominant. Although the half-metallic property is not robust when the hydrogenation ratio is large, this behavior is sustained for partially hydrogenated zigzag BNNRs with a smaller degree of hydrogenation. Thus, controlling the hydrogenation ratio can precisely modulate the electronic and magnetic properties of zigzag BNNRs, which endows BN nanomaterials many potential applications in the novel integrated functional nanodevices.
通过第一性原理计算研究了完全和部分氢化氮化硼纳米带（BNNRs）的有趣电子和磁性质。无论 ribbon 宽度如何，完全氢化的扶手椅 BNNRs 都是非磁性半导体，而锯齿形对应物则是磁性和金属性的。部分氢化的锯齿形 BNNRs（使用氢化 BNNRs 和原始 BNNRs 作为构建单元）表现出不同的电子和磁性质：当氢化 BNNR 块的百分比较小时，它们是非磁性半导体，而当氢化部分占主导地位时，会发生半导体->半金属->金属转变，同时伴随着非磁性->磁性转变。尽管当氢化率较大时，半金属性质不稳健，但对于氢化程度较小的部分氢化锯齿形 BNNRs，这种行为仍然持续存在。因此，控制氢化率可以精确调节锯齿形 BNNRs 的电子和磁性质，这为 BN 纳米材料在新型集成功能纳米器件中的许多潜在应用提供了可能性。
