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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Formation of intercalation path for oxygen through imperfections in graphene on metal substrate: A density functional theory study

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Title
Formation of intercalation path for oxygen through imperfections in graphene on metal substrate: A density functional theory study
Author
Bae, GiyeolPark, NoejungPark, Wanjun
Keywords
Antioxidant Coating; Epoxy; Ether; Grain Boundary; Graphene Edge
Issue Date
201611
Publisher
AMER SCIENTIFIC PUBLISHERS
Citation
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.16, no.11, pp.11992 - 11996
Abstract
In this work, we study a basic mechanism for oxygen intercalation through defect sites due to possible imperfections, namely edges and grain boundaries, in graphene. From first-principles density functional theory calculations, graphene edge sites were found to be vulnerable to attack by oxygen, resulting in cleavage of the C-C σ-bond and buckling of the sp2-bonded planar carbon sheet. This process weakens the interaction between graphene and underlying metal surface while creating an inflow path for external oxidants. The inevitable presence of graphene grain boundaries not only builds the channel in which intercalants move, but also considerably reduces the migration energy of atomic oxygen passing directly through the graphene sheet, thereby compromising the ability of graphene to protect the underlying metal.
URI
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DOI
http://dx.doi.org/10.1166/jnn.2016.13631
ISSN
1533-4880
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