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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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Analysis of the strong propensity for the delocalized diamagnetic pi electronic structure of hydrogenated graphenes

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Title
Analysis of the strong propensity for the delocalized diamagnetic pi electronic structure of hydrogenated graphenes
Author
Cho, JieunLim, SeokhoCha, JangwhanPark, Noejung
Keywords
Band gaps; C-C bonds; Electron network; Electronic pairing; Energy components; Hydrogen chemisorption; Hydrogen plasma treatments; Magnetic ground state; Strain effect
Issue Date
201107
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CARBON, v.49, no.8, pp.2665 - 2670
Abstract
The conformation and electronic structure of hydrogen-treated graphenes are investigated using the density-functional theory (DFT) method. We show that the overall energetics of the hydrogen chemisorption configuration can be analyzed with two energy components: the electronic pairing effect in the hyper-conjugated pi electron network and the strain effect in the C-C bond at the boundary between sp(3)- and sp(2)-bonded regions. Some unpaired hydrogenation configurations can show magnetic ground states, but these were found to be unstable. The least strained paired configurations strongly favored the delocalized pi electronic states. This suggests that appropriate annealing following a hydrogen plasma treatment of graphene can lead to a semiconducting state with a stable finite bandgap.
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DOI
http://dx.doi.org/10.1016/j.carbon.2011.02.053
ISSN
0008-6223
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