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Title: Adsorption configurations of two nitrogen atoms on graphene

We present calculations for different possible configurations of two nitrogen adatoms on graphene using the code VASP, based on Density Functional Theory (DFT). Two N atoms adsorbed on the graphene sheet can share a bond in two ways. They take positions either just above two adjacent carbon atoms or they form a bridge across opposite bonds of a hexagon in the graphene sheet. Both these configurations result into structural distortion of the sheet. Another stable configuration involving two N atoms consists of an N{sub 2} molecule which is physisorbed at a distance 3.69 Å on the graphene sheet. Two N atoms can also be adsorbed on alternate bridge sites of neighbouring hexagons of graphene. This configuration again leads to distortion of the sheet in perpendicular direction.
Authors:
 [1] ; ;  [2]
  1. Department of Physics, Punjabi University, Patiala- 147 002 and Department of Physics, Panjab University, Chandigarh- 160 014 (India)
  2. Department of Physics, Panjab University, Chandigarh- 160 014 (India)
Publication Date:
OSTI Identifier:
22269485
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 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; ADSORPTION; ATOMS; CHEMICAL BONDS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; GRAPHENE; MOLECULES; NITROGEN; SHEETS; V CODES