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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Bibliographic Details
Main Authors: Abdullahi Yusuf Zuntu, Rahman Md Mahmudur, Zainuddin, H, Abubakar Shamsu
Format: Conference Proceeding
Language:English
Subjects:
Adatoms
ADSORPTION
APPROXIMATIONS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Dimers
First principles
GRAPHENE
Magnetic devices
MAGNETIC PROPERTIES
Magnetism
Mathematical analysis
NANOSCIENCE AND NANOTECHNOLOGY
VANADIUM
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4866950