Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons

  • Xiaopeng Shen
  • Guangtao YuEmail author
  • Xuri Huang
  • Wei ChenEmail author
Regular Article


Hexagonal boron nitride (h-BN), an inorganic analogue of graphene, possesses the remarkable physical and chemical properties and can be viewed as the powerful building block to construct novel composite nanomaterials. In this study, based on the first-principles calculations, we design a new class of hybrid nanosystems by depositing superhalogen MnCl3 on the surface of low-dimensional BN monolayer or nanoribbons (BNML/BNNRs). The large adsorption energies indicate that the MnCl3 can be stably adsorbed on the surface of the BN materials. Regardless of dimension, chirality, ribbon width as well as the adsorption site and coverage of MnCl3, adsorbing MnCl3 can endow these hybrid BN nanomaterials with a large magnetic moment and significantly reduce the robust wide band gap of BN materials to the range of 0.098–0.948 eV. Overall, these new MnCl3–BN composite nanostructures can display the large magnetism and an appropriate band gap, which is very promising to make them an application in the field of multifunctional nanodevices and magnetic materials in the near future.


Superhalogen MnCl3 Low-dimensional BN nanosystems Electronic and magnetic properties Band gap First-principles calculations 



This work was supported in China by NSFC (21673093, 21673094 and 21573090), Science and Technology Research Program of Education Department of Jilin Province (JJKH20190121KJ and JJKH20170780KJ), and Jilin Province Science and Technology Development Plan (20170101175JC). We acknowledge the Computing Center of Jilin Province and the High Performance Computing Center (HPCC) of Jilin University for supercomputer time.

Compliance with ethical standards

Conflict of interest

There are no conflicts to declare.

Supplementary material

214_2019_2473_MOESM1_ESM.docx (25.4 mb)
Supplementary material 1 (DOCX 26049 kb)


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© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical ChemistryJilin UniversityChangchunPeople’s Republic of China

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