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Park, Noejung
Computational Physics & Electronic Structure Lab.
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The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene

Author(s)
Chung, Dong HyenGuk, HyeinKim, DeajinHan, Sang SooPark, NoejungChoi, KihangChoi, Seung-Hoon
Issued Date
2014-01
DOI
10.1039/c3ra46626d
URI
https://scholarworks.unist.ac.kr/handle/201301/2787
Fulltext
https://pubs.rsc.org/en/Content/ArticleLanding/2014/RA/c3ra46626d#!divAbstract
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.
Publisher
ROYAL SOC CHEMISTRY
ISSN
2046-2069

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