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Published in

Beilstein-Institut, Beilstein Journal of Nanotechnology, (8), p. 1742-1748, 2017

DOI: 10.3762/bjnano.8.175

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Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

Journal article published in 2017 by Fadil Iyikanat, Ali Kandemir ORCID, Cihan Bacaksiz, Hasan Sahin
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.