[vc_empty_space][vc_empty_space]
Density functional study of structural stabilities, electric and magnetic properties of vanadium adsorption on graphene
Rahman M.M.a, Abdullahi Y.Z.b,c, Shuaibu A.a,d, Abubakar S.e, Zainuddin H.a, Muhida R.f, Setiyanto H.g
a Department of Physics, Faculty of Science, Universiti Putra Malaysia, UPM Serdang, Selangor, 43400, Malaysia
b School of Physics, Universiti Sains Malaysia, Penang, 11800, Malaysia
c Department of Physics, Faculty of Science, Kaduna State University, Kaduna State, Nigeria
d Department of Physics, Faculty of Science, Nigerian Defence Academy, Kaduna, Nigeria
e Department of Physics, Faculty of Science, Yobe State University, Yobe State, Nigeria
f Department of Physics-Energy Engineering, Surya University, Tangerang, Banten, 15810, Indonesia
g Analytical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2015 American Scientific Publishers All rights reserved.In this paper, we investigate stable geometries, electronic and magnetic properties of vanadium (V) atom adsorption on graphene sheet using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that single V atom situated on the hexagonal site of graphene is the most stable configuration, where the covalent interaction is more pronounced. The projected density of states (PDOS) is also computed around the Fermi level. It is found that the covalent bonding of carbon and vanadium is mainly contributed by 2pz orbital of carbon and partially by the 3d like orbitals. For vanadium dimer, the stable configuration is found to be perpendicular dimer situated on the center of the hexagon. This stable vanadium dimer configuration which has not been reported in the previous works has shown enhancement of magnetic moment per unit cell compared to an isolated dimer. The PDOS computed shows similar proportion in terms of orbital contribution as the in the case of a single vanadium atom. Moreover, vanadium dimer bond length for the favored configuration after relaxation is the same as the experimental value of isolated dimer’s bond length indicating that perpendicular chain might be possible on graphene sheet. Thus, this study reveals that the vanadium atoms adsorbed graphene system is metallic and magnetic.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Density-functional study,Electric,Electronic and magnetic properties,First principles method,Generalized gradient approximations,Geometric,Projected density of state,Structural stabilities[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Density Functional Theory,Electric,Geometric,Graphene,Magnetic Properties[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1166/jctn.2015.3713[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]