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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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The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene

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Title
The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene
Author
Chung, Dong HyenGuk, HyeinKim, DeajinHan, Sang SooPark, NoejungChoi, KihangChoi, Seung-Hoon
Keywords
ILAYER GRAPHENE; KINETIC-PROPERTIES; GRAPHITE; STATE; SPILLOVER; DYNAMICS; CHEMISTRY; GRAPHANE; SYSTEMS; SINGLE
Issue Date
2014
Publisher
ROYAL SOC CHEMISTRY
Citation
RSC ADVANCES, v.4, no.18, pp.9223 - 9228
Abstract
We examined the diffusion of hydrogen atoms in mono-, bi- and tetralayer graphene with AB stacking and two bilayer graphene with stacking faults using density functional theory. The bi- and tetralayer graphene provide diffusion pathways with lower energy barriers inside the interlayer space. Inside the bi- and tetralayer graphene with AB stacking, the in-plane diffusion is more favorable than the inter-plane jumping. However, the stacking faults made by sliding layer planes lowers the energy barrier of the inter-plane jumping and the effective frequency of the inter-plane jump is larger than that of the in-plane diffusion inside the graphene layers with the stacking faults. This suggests that hydrogen atoms can diffuse over a long distance inside few-layered graphene with stacking faults jumping consecutively between adjacent layers.
URI
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DOI
http://dx.doi.org/10.1039/c3ra46626d
ISSN
2046-2069
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