A theoretical study on the structures and electronic and magnetic properties of new boron nitride composite nanosystems by depositing superhalogen Al13 on the surface of nanosheets/nanoribbons
文献信息
发布日期
2018-05-09
DOI
10.1039/C8CP00015H
影响因子
3.676
作者
Xiaopeng Shen, Guangtao Yu, Chenghui Zhang, Ting Wang, Xuri Huang, Wei Chen
查看原文
摘要
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.
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来源期刊
Physical Chemistry Chemical Physics
CiteScore:
5.5
自引率:
10.3%
年发文量:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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