Department of Materials Science & NanoEngineering, and Department of Chemistry, Rice University , Houston, Texas 77005, United States.
J Am Chem Soc. 2017 Feb 8;139(5):2111-2117. doi: 10.1021/jacs.6b12750. Epub 2017 Jan 30.
Recent production of long carbyne chains, concurrent with advances in the synthesis of pure boron fullerenes and atom-thin layers, motivates an exploration of possible one-dimensional boron. By means of first-principles calculations, we find two isomers, two-atom wide ribbon and single-atom chain, linked by a tension-driven (negative-pressure) transformation. We explore the stability and unusual properties of both phases, demonstrating mechanical stiffness on par with the highest-performing known nanomaterials, and a phase transition between stable 1D metal and an antiferromagnetic semiconductor, with the phase boundary effectively forming a stretchable 1D Schottky junction. In addition, the two-phase system can serve as a constant-tension nanospring with a well-calibrated tension defined by enthalpic balance of the phases. Progress in the synthesis of boron nanostructures suggests that the predicted unusual behaviors of 1D boron may find powerful applications in nanoscale electronics and/or mechanical devices.
最近长碳链的大量生产，以及纯硼富勒烯和原子层合成技术的进步，促使人们对一维硼的可能性进行探索。通过第一性原理计算，我们发现了两种异构体，分别是由张力驱动（负压力）转变连接的两个原子宽的带状物和单原子链。我们探索了这两种相的稳定性和不寻常的性质，证明了其机械刚度与表现最佳的已知纳米材料相当，而且在稳定的一维金属和反铁磁半导体之间存在相变，其相界有效地形成了可拉伸的一维肖特基结。此外，两相体系可以作为一个恒张力纳米弹簧，其张力由各相的焓平衡来精确定义。硼纳米结构合成方面的进展表明，预测的一维硼的异常行为可能在纳米尺度电子学和/或机械器件中有强大的应用。
