Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons
In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximati...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2014
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| Online Access: | http://psasir.upm.edu.my/id/eprint/36979/1/Density%20functional%20study%20of%20manganese%20atom%20adsorption%20on%20hydrogen.pdf |
| _version_ | 1796973051412217856 |
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| author | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Shuaibu, Alhassan Abubakar, Shamsu Zainuddin, Hishamuddin Muhida, Rifki Setiyanto, Henry |
| author_facet | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Shuaibu, Alhassan Abubakar, Shamsu Zainuddin, Hishamuddin Muhida, Rifki Setiyanto, Henry |
| author_sort | Abdullahi, Yusuf Zuntu |
| collection | UPM |
| description | In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices. |
| first_indexed | 2024-03-06T08:36:56Z |
| format | Article |
| id | upm.eprints-36979 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2024-03-06T08:36:56Z |
| publishDate | 2014 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | upm.eprints-369792015-08-24T02:16:47Z http://psasir.upm.edu.my/id/eprint/36979/ Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Shuaibu, Alhassan Abubakar, Shamsu Zainuddin, Hishamuddin Muhida, Rifki Setiyanto, Henry In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices. Elsevier 2014-08 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/36979/1/Density%20functional%20study%20of%20manganese%20atom%20adsorption%20on%20hydrogen.pdf Abdullahi, Yusuf Zuntu and Rahman, Md. Mahmudur and Shuaibu, Alhassan and Abubakar, Shamsu and Zainuddin, Hishamuddin and Muhida, Rifki and Setiyanto, Henry (2014) Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons. Physica B: Condensed Matter, 447. pp. 65-69. ISSN 0921-4526; ESSN: 1873-2135 10.1016/j.physb.2014.04.043 |
| spellingShingle | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Shuaibu, Alhassan Abubakar, Shamsu Zainuddin, Hishamuddin Muhida, Rifki Setiyanto, Henry Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title | Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title_full | Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title_fullStr | Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title_full_unstemmed | Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title_short | Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons |
| title_sort | density functional study of manganese atom adsorption on hydrogen terminated armchair boron nitride nanoribbons |
| url | http://psasir.upm.edu.my/id/eprint/36979/1/Density%20functional%20study%20of%20manganese%20atom%20adsorption%20on%20hydrogen.pdf |
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