Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6488
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
Issue Date: Aug-2017
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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