Design of the magnetic homonuclear bonds boron nitride nanosheets using DFT methods |
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| Affiliation: | 1. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570, Mexico;2. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue., 72570, Mexico;3. Universidad Nacional Autónoma de México-Departamento de Física y Química Teórica, DEPg-Facultad de Química, México D.F., C.P. 04510, Mexico;1. Institute for Energy Research, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, PR China;2. College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi 562400, PR China;3. Institute of Environmental Health and Ecological Security, School of the Environment and Safety Engineering, Jiangsu University, Zhenjiang 212013, PR China;4. Huizhou Research Institute, Sun Yat-sen University, Huizhou 516081, PR China;5. Fine Chemical Industry Research Institute, School of Chemistry, Sun Yat-sen University, Guangzhou 510275, PR China;1. Department of Chemistry, Payame Noor University, Tehran, Iran;2. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran;3. Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran;4. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran;1. Department of Chemistry, Marand Branch, Islamic Azad University, Marand, Iran;2. Department of Chemistry, Ahar Branch, Islamic Azad University, Ahar, Iran;3. Industrial Nanotechnology Research Center, Tabriz Branch, Islamic Azad University, Tabriz, Iran;4. Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran;5. Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran;6. Department of Chemistry, Payame Noor University, Tehran, Iran;7. Cancer Research Center, Semnan University of Medical Sciences, Semnan, Iran;1. Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, Av. San Manuel, C.P. 72570 Puebla, Mexico;2. Benemérita Universidad Autónoma de Puebla, Facultad de Ciencias Químicas, Ciudad Universitaria, Av. San Manuel, C.P. 72570 Puebla, Mexico |
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| Abstract: | Design and characterization of the structural, electronic, and magnetic properties of armchair boron-nitride, BN (B27N27H18), nanosheets were performed by means of density functional theory all-electron calculations. The HSEh1PBE-GGA method together with 6-31G(d) basis sets were used. Non-stoichiometric B30N24H18 and B24N30H18 compositions: rich in boron or nitrogen atoms, forming homonuclear B or N bonds, respectively, were chosen. The obtained results reveal that these BN nanosheets reach structural stability in the anionic form, where semiconductor and magnetic behaviors are promoted. Effectively, the HOMO-LUMO gap is of 2.03 and 2.39 eV, respectively and the magnetic moments are of 1.0 magneton bohrs, coming from the boron atoms in both systems. The rich in boron nanosheets present high-polarity, either in the gas phase or embedded in aqueous mediums like water, as well as low chemical reactivity, signifying potential applicability in the transportation of pharmaceutical species in biological mediums. These systems are also promising for the design of electronic devices, because they possess low-work functions, mainly arising from the homonuclear boron or nitrogen bond formation. |
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| Keywords: | Armchair hBN nanosheets Homonuclear bonds Magnetism Work function DFT theory |
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