Regensburg 2004 – wissenschaftliches Programm
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O: Oberflächenphysik
O 14: Postersitzung (Adsorption an Oberflächen, Epitaxie und Wachstum, Organische Dünnschichten, Oxide und Isolatoren, Phasenübergänge, Rastersondentechniken, Struktur und Dynamik reiner Oberflächen)
O 14.13: Poster
Montag, 8. März 2004, 18:00–21:00, Bereich C
DFT study of Li adsorption on TiSe2 (0001) — •C. Ramírez1, W. Schattke1, and R. Adelung2 — 1Institut für Theoretische Physik und Astrophysik, CAU, Kiel — 2Technische Fakultät der CAU, Kiel
Alkali adsorption on a transition metal dichalcogenide substrate has attracted 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, Θ = 0.06, 0.11, 0.25, 0.33, 0.5, and 1 ML, adsorbed on TiSe2 (0001).
By means of density-functional theory we obtained through structural optimisation the coverage dependence of the physical properties adsorption energy, work function, and valence electron distribution. A preference of the hcp adsorption sites combines with an optimum coverage of 0.33 ML for the most stable structure. The work function curve shows a behaviour similar to that found for alkali adsorption on metals. The redistribution of the charge density at adsorption and the partial density of states for the constituents of the compound are presented.
This work was supported by the Deutsche Forschungsgemeinschaft (DFG), Forschergruppe FOR 353.