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Title: 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 adatom and perpendicular dimer after relaxation. Moreover, the proportion of orbital contribution of C-V bonding are mainly dominated by 2p{sub z} 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia and Department of Physics, Faculty of Science, Kaduna State University, P.M.B. 2339, Kaduna State (Nigeria)
  2. Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
  3. Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia and Institute for Mathematical Research, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia)
  4. Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia and Department of Physics, Faculty of Science, Yobe State University, P.M.B. 1144, Yobe State (Nigeria)
Publication Date:
OSTI Identifier:
22266012
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1588; Journal Issue: 1; Conference: 4. international meeting on frontiers in physics, Kuala Lumpur (Malaysia), 27-30 Aug 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; APPROXIMATIONS; GRAPHENE; MAGNETIC PROPERTIES; VANADIUM