Jiang Cailian, Lv Zhiwei, Lv Sudong, Sai Linwei, Wang Shukai, Li Fengyu
School of Physical Science and Technology, Inner Mongolia University, Hohhot, China.
College of Science, Hohai University, Changzhou, China.
Front Chem. 2021 Sep 17;9:753617. doi: 10.3389/fchem.2021.753617. eCollection 2021.
Borophene has important application value, boron nanomaterials doped with transition metal have wondrous structures and chemical bonding. However, little attention was paid to the boron nanowires (NWs). Inspired by the novel metal boron clusters LnB (Ln = La, Pr, Tb, = 7-9) adopting inverse sandwich configuration, we examined ScB and YB clusters in such novel structure and found that they are the global minima and show good stability. Thus, based on the novel structural moiety and first-principles calculations, we connected the inverse sandwich clusters into one-dimensional (1D) nanowires by sharing B-B bridges between adjacent clusters, and the 1D-ScB and 1D-YB were reached after structural relaxation. The two nanowires were identified to be stable in thermodynamical, dynamical and thermal aspects. Both nanowires are nonmagnetic, the 1D-ScB NW is a direct-bandgap semiconductor, while the 1D-YB NW shows metallic feature. Our theoretical results revealed that the inverse sandwich structure is the most energy-favored configuration for transition metal borides ScB and YB, and the inverse sandwich motif can be extended to 1D nanowires, providing useful guidance for designing novel boron-based nanowires with diverse electronic properties.
硼烯具有重要的应用价值，掺杂过渡金属的硼纳米材料具有奇妙的结构和化学键。然而，硼纳米线（NWs）却很少受到关注。受采用反夹心构型的新型金属硼簇LnB （Ln = La、Pr、Tb， = 7 - 9）的启发，我们研究了具有这种新型结构的ScB和YB簇，发现它们是全局最小值且具有良好的稳定性。因此，基于这种新型结构单元和第一性原理计算，我们通过在相邻簇之间共享B - B桥将反夹心簇连接成一维（1D）纳米线，经过结构弛豫后得到了1D - ScB和1D - YB。这两种纳米线在热力学、动力学和热学方面都被确定为稳定的。两种纳米线均为非磁性，1D - ScB纳米线是直接带隙半导体，而1D - YB纳米线表现出金属特性。我们的理论结果表明，反夹心结构是过渡金属硼化物ScB和YB最有利于能量的构型，并且反夹心基序可以扩展到一维纳米线，为设计具有不同电子性质的新型硼基纳米线提供了有用的指导。
