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Title
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Adsorption and diffusion characteristics of lithium on hydrogenated - and -silicene
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Author
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Abstract
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| Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer alpha- and beta-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both alpha- and beta-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-alpha-Si is much higher than that on H-beta-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that alpha-and beta-silicene are promising platforms for Li-storage applications. |
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Language
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English
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Source (journal)
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Beilstein journal of nanotechnology
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Publication
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2017
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ISSN
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2190-4286
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DOI
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10.3762/BJNANO.8.175
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Volume/pages
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8
(2017)
, p. 1742-1748
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ISI
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000408664600001
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Full text (Publisher's DOI)
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