A theoretical study on the structures and electronic and magnetic properties of new boron nitride composite nanosystems by depositing superhalogen Al-13 on the surface of nanosheets/nanoribbons

作者：Shen, Xiaopeng; Yu, Guangtao^*; Zhang, Chenghui; Wang, Ting; Huang, Xuri; Chen, Wei^*

来源：Physical Chemistry Chemical Physics, 2018, 20(22): 15424-15433.

DOI：10.1039/c8cp00015h

• TOTAL-ENERGY CALCULATIONS
• ELASTIC BAND METHOD
• GRAPHENE NANORIBBONS
• EFFECTIVELY TUNE
• 1ST-PRINCIPLES
• TRANSITION
• CLUSTERS
• CARBON
• SUPERATOM
• FIELD

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 Al-13 on the surface of low-dimensional BN monolayer or nanoribbons (BNML/BNNRs). All these Al-13-modified BN nanosystems can possess large adsorption energies, indicating that superhalogen Al-13 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 Al-13 can endow the BN-based composite systems with a magnetic ground state with a magnetic moment of about 1.00 mu(B), and effectively narrow their robust wide band gaps. These new superhalogen-Al-13@BN composite nanostructures, with magnetism and an appropriate band gap, can be very promising to be applied in multifunctional nanodevices in the near future.

• 出版日期2018-6-14
• 单位吉林大学