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Title: Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

Energetic and geometric aspects of the permeation of the atoms hydrogen to neon neutral atoms through graphene sheets are investigated by investigating the associated energy barriers and sheet deformations. Density functional theory calculations on cluster models, where graphene is modeled by planar polycyclic aromatic hydrocarbons (PAHs), provide the energies and geometries. Particularities of our systems, such as convergence of both energy barriers and deformation curves with increasing size of the PAHs, are discussed. Three different interaction regimes, adiabatic, planar and vertical, are investigated by enforcing different geometrical constraints. The adiabatic energy barriers range from 5 eV for hydrogen to 20 eV for neon. We find that the permeation of oxygen and carbon into graphene is facilitated by temporary chemical bonding while for other, in principle reactive atoms, it is not. We discuss implications of our results for modeling chemical sputtering of graphite.
Authors:
; ;  [1]
  1. Institute of Ion Physics and Applied Physics, University of Innsbruck, Technikerstra├če 25, 6020 Innsbruck (Austria)
Publication Date:
OSTI Identifier:
22250934
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 3; Journal Issue: 12; Other Information: (c) 2013 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHEMICAL BONDS; CLUSTER MODEL; DEFORMATION; DENSITY FUNCTIONAL METHOD; GRAPHENE; GRAPHITE; HYDROGEN; INTERACTIONS; POLYCYCLIC AROMATIC HYDROCARBONS; SIMULATION; SPUTTERING