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Title: | Adsorption and Diffusion Characteristics of Lithium on Hydrogenated ?- and Ss-Silicene | Authors: | İyikanat, Fadıl Kandemir, Ali Bacaksız, Cihan Şahin, Hasan |
Keywords: | Density functional theory Diffusion Silicene Lithium |
Publisher: | Beilstein-Institut Zur Forderung der Chemischen Wissenschaften | Source: | İyikanat, F., Kandemir, A., Bacaksız, C., and Şahin, H. (2017). Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene. Beilstein Journal of Nanotechnology, 8(1), 1742-1748. doi:10.3762/bjnano.8.175 | Abstract: | Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-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-α-Si is much higher than that on H-β-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 α- and β-silicene are promising platforms for Li-storage applications. | URI: | http://doi.org/10.3762/bjnano.8.175 http://hdl.handle.net/11147/6488 |
ISSN: | 2190-4286 2190-4286 |
Appears in Collections: | Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği Photonics / Fotonik Physics / Fizik PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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