First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene
Stable geometries, electronic and magnetic properties of low coverage vanadium (V) atoms adsorption on graphene sheet have been investigated by first principles calculations, using generalized gradient approximation. Calculation shows that center of the ring is energetically favorable for both V ada...
| Main Authors: | , , , |
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| Format: | Conference or Workshop Item |
| Language: | English |
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AIP Publishing LLC
2013
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| Online Access: | http://psasir.upm.edu.my/id/eprint/57302/ http://psasir.upm.edu.my/id/eprint/57302/1/First-principle%20study%20of%20geometric%20stabilities%2C%20electronic%20and%20magnetic%20properties%20of%20low%20coverage%20vanadium%20adsorption%20on%20graphene.pdf |
| _version_ | 1848853327462268928 |
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| author | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Abubakar, Shamsu |
| author_facet | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Abubakar, Shamsu |
| author_sort | Abdullahi, Yusuf Zuntu |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Stable geometries, electronic and magnetic properties of low coverage vanadium (V) atoms adsorption on graphene sheet have been investigated by first principles calculations, using generalized gradient approximation. Calculation shows that center of the ring is energetically favorable for both V adatom and perpendicular dimer after relaxation. Moreover, the proportion of orbital contribution of C-V bonding are mainly dominated by 2pz orbital of C and partially occupied by the 3d like states of V. It is also found that the low coverage V atom adsorbed graphene system is metallic and magnetic, and has demonstrated additional hint on its usefulness in magnetic devices. |
| first_indexed | 2025-11-15T10:52:13Z |
| format | Conference or Workshop Item |
| id | upm-57302 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T10:52:13Z |
| publishDate | 2013 |
| publisher | AIP Publishing LLC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-573022017-09-26T04:02:53Z http://psasir.upm.edu.my/id/eprint/57302/ First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Abubakar, Shamsu Stable geometries, electronic and magnetic properties of low coverage vanadium (V) atoms adsorption on graphene sheet have been investigated by first principles calculations, using generalized gradient approximation. Calculation shows that center of the ring is energetically favorable for both V adatom and perpendicular dimer after relaxation. Moreover, the proportion of orbital contribution of C-V bonding are mainly dominated by 2pz orbital of C and partially occupied by the 3d like states of V. It is also found that the low coverage V atom adsorbed graphene system is metallic and magnetic, and has demonstrated additional hint on its usefulness in magnetic devices. AIP Publishing LLC 2013 Conference or Workshop Item PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/57302/1/First-principle%20study%20of%20geometric%20stabilities%2C%20electronic%20and%20magnetic%20properties%20of%20low%20coverage%20vanadium%20adsorption%20on%20graphene.pdf Abdullahi, Yusuf Zuntu and Rahman, Md. Mahmudur and Zainuddin, Hishamuddin and Abubakar, Shamsu (2013) First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene. In: 4th International Meeting on Frontiers in Physics (IMFP 2013), 27-30 Aug. 2013, Kuala Lumpur, Malaysia. (pp. 225-229). 10.1063/1.4866950 |
| spellingShingle | Abdullahi, Yusuf Zuntu Rahman, Md. Mahmudur Zainuddin, Hishamuddin Abubakar, Shamsu First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title | First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title_full | First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title_fullStr | First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title_full_unstemmed | First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title_short | First-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| title_sort | first-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene |
| url | http://psasir.upm.edu.my/id/eprint/57302/ http://psasir.upm.edu.my/id/eprint/57302/ http://psasir.upm.edu.my/id/eprint/57302/1/First-principle%20study%20of%20geometric%20stabilities%2C%20electronic%20and%20magnetic%20properties%20of%20low%20coverage%20vanadium%20adsorption%20on%20graphene.pdf |