Calculating from First Principles the Interaction between Li, Na, and K Atoms and Silicene

Russian Journal of Physical Chemistry A, 2018, Vol. 92, No. 12, pp. 2512–2516

A. E. Galasheva, A. S. Vorob’ev

Abstract — Interaction between Li, Na, and K atoms and autonomous silicene and is investigated using the first-principles means of 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 is counted in a generalized gradient approximation. It is found that metallic conductivity can result from either substituting an atom of Si for an atom of Li, or the one-sided absolute 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 that can be obtained via the adsorption of atoms of Li or Na.

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