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A Theoretical Study on the Structures, Electronic and Magnetic Properties of New Boron Nitrogen Composite Nanosystems by Depositing Superhalogen Al13 on the Surface of Nanosheet/Nanoribbons

Abstract

Inorganic boron nitride (BN) nanomaterials possess the outstanding physical and chemical characteristics, and can be considered as an excellent building block to construct the new composite nanomaterials. In this work, on the basis of the first-principles computations, a new type of composite nanostructures can be constructed by depositing the superhalogen Al13 on the surface of low-dimensional BN monolayer or nanoribbon (BNML/BNNR). All these Al13-modified BN nanosystems can possess the large adsorption energies, indicating that the 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 the superhalogen Al13 can endow the BN-based composite systems with the magnetic ground state with a magnetic moment about 1.00 μB, and effectively narrow their robust wide band gaps. These new superhalogen-Al13@BN composite nanostructures, with the magnetism and a proper band gap, can be very promising to be applied in the multifunctional nanodevices in the near future.

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Publication details

The article was received on 02 Jan 2018, accepted on 08 May 2018 and first published on 09 May 2018


Article type: Paper
DOI: 10.1039/C8CP00015H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    A Theoretical Study on the Structures, Electronic and Magnetic Properties of New Boron Nitrogen Composite Nanosystems by Depositing Superhalogen Al13 on the Surface of Nanosheet/Nanoribbons

    X. Shen, G. Yu, C. Zhang, T. Wang, X. Huang and W. Chen, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00015H

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