The First Principles Calculations of the Interaction between Li, Na, and K Atoms and Silicene
- Authors: Galashev A.E.1, Vorob’ev A.S.1
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Affiliations:
- Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences
- Issue: Vol 92, No 12 (2018)
- Pages: 2513-2517
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170258
- DOI: https://doi.org/10.1134/S0036024418120142
- ID: 170258
Cite item
Abstract
Interaction between Li, Na, and K atoms and autonomous silicene is investigated using the density functional theory. The energies of adsorption and bond distances of Si–Me for different positions of adsorbed alkali-metal atoms are calculated. The band structure of the silicene–Me systems in a generalized gradient approximation is determined. It is found that metallic conductivity can result from either substituting an atom of Si for an atom of Li, or the one-sided complete adsorption of silicene by atoms of Na. It is shown that the adsorption of atoms of K does not result in the formation of metallic conductivity, but it does ensure lower values of the energy gap than that obtained via the adsorption of atoms of Li or Na.
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About the authors
A. E. Galashev
Institute of High-Temperature Electrochemistry, Ural Branch,Russian Academy of Sciences
Author for correspondence.
Email: galashev@ihte.uran.ru
Russian Federation, Yekaterinburg, 620137
A. S. Vorob’ev
Institute of High-Temperature Electrochemistry, Ural Branch,Russian Academy of Sciences
Email: galashev@ihte.uran.ru
Russian Federation, Yekaterinburg, 620137