Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Phys Chem Chem Phys. 2018 Jun 6;20(22):15424-15433. doi: 10.1039/c8cp00015h.
Inorganic boron nitride (BN) nanomaterials possess outstanding physical and chemical characteristics, and can be considered as an excellent building block to construct new composite nanomaterials. In this work, on the basis of the first-principles computations, a new type of composite nanostructure can be constructed by depositing superhalogen Al13 on the surface of low-dimensional BN monolayer or nanoribbons (BNML/BNNRs). All these Al13-modified BN nanosystems can possess large adsorption energies, indicating that superhalogen Al13 can be stably adsorbed on the surface of these BN materials. In particular, it is revealed that independent of the chirality, ribbon width and adsorption site, introducing superhalogen Al13 can endow the BN-based composite systems with a magnetic ground state with a magnetic moment of about 1.00 μB, and effectively narrow their robust wide band gaps. These new superhalogen-Al13@BN composite nanostructures, with magnetism and an appropriate band gap, can be very promising to be applied in multifunctional nanodevices in the near future.
无机氮化硼（BN）纳米材料具有优异的物理和化学特性，可被视为构建新型复合纳米材料的理想构建块。在这项工作中，基于第一性原理计算，通过在低维 BN 单层或纳米带（BNML/BNNRs）表面沉积超卤素 Al13，可以构建一种新型的复合纳米结构。所有这些 Al13 修饰的 BN 纳米系统都具有较大的吸附能，表明超卤素 Al13 可以稳定地吸附在这些 BN 材料的表面。特别地，研究表明，无论手性、纳米带宽度和吸附位置如何，引入超卤素 Al13 可以赋予 BN 基复合体系以约 1.00 μB 的磁基态磁矩，并有效地缩小其稳定的宽带隙。这些具有磁性和适当带隙的新型超卤素-Al13@BN 复合纳米结构有望在不久的将来应用于多功能纳米器件中。
