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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...

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Main Authors: Abdullahi, Yusuf Zuntu, Rahman, Md. Mahmudur, Zainuddin, Hishamuddin, Abubakar, Shamsu
Format: Conference or Workshop Item
Language:English
Published: AIP Publishing LLC 2013
Online Access: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
http://psasir.upm.edu.my/id/eprint/57302/
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spelling my.upm.eprints.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
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
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.
format Conference or Workshop Item
author Abdullahi, Yusuf Zuntu
Rahman, Md. Mahmudur
Zainuddin, Hishamuddin
Abubakar, Shamsu
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
author_facet Abdullahi, Yusuf Zuntu
Rahman, Md. Mahmudur
Zainuddin, Hishamuddin
Abubakar, Shamsu
author_sort Abdullahi, Yusuf Zuntu
title 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_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_sort first-principle study of geometric stabilities, electronic and magnetic properties of low coverage vanadium adsorption on graphene
publisher AIP Publishing LLC
publishDate 2013
url 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
http://psasir.upm.edu.my/id/eprint/57302/
_version_ 1643836446919884800
score 13.211869

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