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Title: Adsorption of two sodium atoms on graphene -- A first principles study

We perform a systematic density functional theory (DFT) study of the adsorption of two sodium atoms on graphene using the SIESTA package, in the generalized gradient approximation (GGA). The adsorption energy, geometry, magnetic moment and charge transfer of the Na{sub n}-graphene (n=1, 2) system are calculated. Three initial horizontal orientations of the pair of sodium atoms on graphene are studied. Our calculations reveal that sodium atoms bind weakly to the graphene surface which is in agreement with previous results. We also notice a charge transfer of 0.288e from a sodium adatom to the graphene sheet altering its magnetic moment (−0.318 µ{sub B}) that is reduced from the gas phase value of the isolated atom (1 µ{sub B}). The calculated adsorption energies suggest that clustering of Na atoms on graphene is energetically favorable.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [3] ;  [1]
  1. Department of Physics & Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)
  2. (India)
  3. University Institute of Engineering & Technology, Panjab University, Chandigarh -160014 (India)
Publication Date:
OSTI Identifier:
22488777
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 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; ADSORPTION; ATOMS; CHARGE TRANSPORT; DENSITY FUNCTIONAL METHOD; GRAPHENE; MAGNETIC MOMENTS; ORIENTATION; S CODES; SHEETS; SODIUM; SURFACES