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Title
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-Silicene as oxidation-resistant ultra-thin coating material
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Author
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Abstract
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| By performing density functional theory (DFT)-based calculations, the performance of alpha-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite reactive against O atoms and O-2 molecules. It is known that when single-layer silicene is formed on the Ag(111) surface, the 3 x 3-reconstructed phase, alpha-silicene, is the ground state. Our investigation reveals that as a coating layer, alpha-silicene (i) strongly absorbs single O atoms and (ii) absorbs O-2 molecules by breaking the strong O-O bond. (iii) Even the hollow sites, which are found to be most favorable penetration path for oxygens, serves as high-energy oxidation barrier, and (iv) alpha-silicene becomes more protective and less permeable in the presence of absorbed O atom. It appears that single-layer silicene is a quite promising material for ultra-thin oxidation-protective coating 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.8.182
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Volume/pages
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8
(2017)
, p. 1808-1814
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ISI
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000408666300001
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Full text (Publisher's DOI)
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