Abstract
Alkali adsorption on a transition metal dichalcogenide substrate has been the subject of many investigations. However, a theoretical description of its coverage dependence is still missing. In a first attempt we considered Li as an alkali prototype at a specified selection of coverages, $\ensuremath{\Theta}=0.11$, 0.25, 0.33, 0.5, and 1 ML, adsorbed on $\mathrm{Ti}{\mathrm{Se}}_{2}$ (0001). By means of the density functional theory we obtained through structural optimization the coverage dependence of the physical properties as adsorption energy, work function, and valence electron distribution. From the knowledge of the preferred adsorption sites, an optimum coverage for the most stable structure could be inferred. The work function curve shows a behavior similar to that found for alkali adsorption on metals. The redistribution of the charge density at adsorption is presented.
Published Version
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