期刊
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
卷 8, 期 -, 页码 1742-1748出版社
BEILSTEIN-INSTITUT
DOI: 10.3762/bjnano.8.175
关键词
density functional theory; diffusion; Li atom; silicene; ultra-thin materials
资金
- TUBITAK project [114F397]
- TUBITAK [116C073]
- Bilim Akademisi-The Science Academy, Turkey under the BAGEP program
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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