Structural,magnetic and electronic properties of single Iron atom at graphene edges |
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| Affiliation: | 1. School of Physics and Information Engineering, Shanxi Normal University, Linfen 041004, China;2. Research Institute of Material Science﹠Key Laboratory of Magnetic Molecules and Magnetic Information Materials, Ministry of Education, Shanxi Normal University, Linfen 041004, China;1. Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025, Ukraine;2. Laboratory of Nanosciences Research (LNR), E.A. no 4682, UFR Sciences, University of Reims, 21 rue Clément Ader, 51685 Reims Cedex 02, France;3. Research Chair of Exploitation of Renewable Energy Applications in Saudi Arabia, Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;4. Physics Department, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, Egypt;5. Wireless and Photonic Networks Research Centre, Faculty of Engineering, Universiti Putra Malaysia, 43400 Serdang, Selangor, Malaysia;6. Institute of Physics, Czestochowa University of Technology, Armii Krajowej 13/15, PL-42-201 Czestochowa, Poland;7. Faculty of Electrical Engineering, Czestochowa University Technology, Armii Krajowej 17, Pl-42-201 Czestochowa, Poland;8. Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska St., 50, 79010 Lviv, Ukraine;9. Department of Physics and Mathematics, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska St., 50, 79010 Lviv, Ukraine;10. Department of Solid''s Spectroscopy, G. V. Kurdyumov Institute for Metal Physics of the National Academy of Science of Ukraine, Bulvar Akademika Vernadskogo, 36, Kiev 03680, Ukraine;1. School of Information Engineering, Guangdong University of Technology, Guangzhou 510006, PR China;2. Department of Physics, College of Physics and Electrical Engineering, Guangzhou University, Guangzhou 510006, PR China;1. School of Quantitative Sciences, Universiti Utara Malaysia, 06010 Sintok, Kedah, Malaysia;2. COMSATS Institute of Information Technology, Attock 43600, Punjab, Pakistan;1. Department of Physics, Arab-American University, Jenin, West Bank, Palestinian Authority;2. Department of Basic Sciences and Humanities, College of Engineering, University of Dammam, Dammam, Saudi Arabia;3. Group of Physics, Faculty of Engineering, Atilim University, 06836 Ankara, Turkey;1. Saratov State University, Astrakhanskaya St. 83, 410012, Saratov, Russia;2. Institute for Metals Superplasticity Problems of RAS, Khalturina St. 39, 450001, Ufa, Russia;3. School of Mechanical and Aerospace Engineering, Nanyang Technological University, 639798, Singapore;4. Institute of High Performance Computing, Agency for Science, Technology and Research, 138632, Singapore;5. National Research Tomsk State University, Lenin Ave. 36, 634050, Tomsk, Russia;6. Instituto Pluridisciplinar, Universidad Complutense, Paseo Juan XXIII, 1, 28040, Madrid, Spain |
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| Abstract: | A systemic theoretical study of one iron atom on graphene ribbon edges (Fe/GR) has been carried out by using density functional theory. Thermodynamic stabilities, electronic and magnetic properties of Fe/GR with different edge types and adsorption locations were investigated. According to the Clar's aromatic sextet rule, the formation energies and density of states of Fe atom are found to rely tightly on the ribbon's periodic length. Moreover, Fe atoms on reconstructed zz edges are also stable with low formation energies and semiconducting properties. Finally, the magnetic properties are found sensitive with the structural details, especially the local bond environment. The present theoretical results constitute a useful picture for the deep comprehending on the interface details of the lateral Fe/graphene heterostructures. |
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| Keywords: | Graphene edge Iron Clar's rule Magnetic Density of states |
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