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O: Fachverband Oberflächenphysik
O 117: Graphene II: Adsorption, Intercalation and Doping (joint session O/TT)
O 117.8: Vortrag
Freitag, 20. März 2020, 12:15–12:30, GER 37
Understanding trends in lithium binding at 2D materials — •Zeljko Sljivancanin1,2, Srdjan Stavric2, and Zoran S. Popovic2 — 1Serbian Academy of Sciences and Arts, Belgrade, Serbia — 2Vinca Institute of Nuclear Sciences, Belgrade, Serbia
Employing density functional theory we studied microscopic mechanisms governing binding of metal atoms and their nanostructures at selected 2D materials. We considered the interaction of a Li adatom with monolayers of several transition metal oxides and dichalcogenides, carbides of group XIV elements, functionalized graphene, silicene and germanene, as well as black phosphorus and Ti2C MXene. We found that the general trend in Li binding can be estimated from positions of conduction band minima of 2D materials, since the the energy of the lowest empty electronic states shows a nice correlation with the strength of Li adsorption [1]. At variance to the majority of studied surfaces where occurs a simple electron transfer from Li to the substrate, in monolayers of carbides of group XIV elements Li adsorbates profoundly modify substrates, creating well-localized mid-gap states. This gives rise to their capability to accommodate Li structures with the nearly constant binding energy of alkaline atoms over Li coverages ranging from well-separated adatoms to a full monolayer.