He Chang-Chun, Xu Shao-Gang, Zhao Yu-Jun, Xu Hu, Yang Xiao-Bao
Department of Physics, South China University of Technology, Guangzhou 510640, P. R. China.
Nanoscale. 2021 Jun 3;13(21):9881-9887. doi: 10.1039/d1nr00981h.
Ferromagnetism in all-boron planar clusters is revealed based on high-throughput first-principles calculations. Magnetic boron clusters induced from p electrons have been confirmed with large spins, e.g., S = 3 in a B34 cluster, which can be assembled to construct all-boron ferromagnetic monolayers. Notably, the ferromagnetic semiconductors of boron monolayers can be designed with the hybridization of a nonmagnetic B36 cluster in experimental synthesis. The ferromagnetism-paramagnetism transition and semiconductor-metal transition in these boron nanostructures will occur around 500 K according to ab initio molecular dynamics simulation, indicating the potential applications in nano-devices at room temperature. The coexisting ferromagnetic and semiconducting properties in boron monolayers are attributed to the unique multicenter bonds together with the modulation of structural symmetry, which might be worth experimental attempts in the future.
基于高通量第一性原理计算揭示了全硼平面团簇中的铁磁性。由p电子诱导产生的磁性硼团簇已被证实具有大自旋，例如在B34团簇中S = 3，这些团簇可以组装构建全硼铁磁单层。值得注意的是，在实验合成中，可以通过非磁性B36团簇的杂化设计硼单层的铁磁半导体。根据从头算分子动力学模拟，这些硼纳米结构中的铁磁-顺磁转变和半导体-金属转变将在500 K左右发生，这表明其在室温纳米器件中的潜在应用。硼单层中共存的铁磁和半导体性质归因于独特的多中心键以及结构对称性的调制，这在未来可能值得进行实验尝试。
