A LEED and DFT study of the Pd(111)-p(2x2)-NO and Pd(111)-c(4x2)-NO surface structures
Kostelnik, Petr1; Cak, Miroslav1; Sikola, Tomas1; Sob, Mojmir1; Varga, Peter2; Schmid, Michael2
1Czech Republic;
2Austria

Using low energy electron diffraction (LEED) and density functional theory (DFT), we have re-analyzed adsorption of NO on the Pd(111) surface. The LEED I(V) curves of the Pd(111)-p(2x2)-NO and Pd(111)-c(4x2)-NO surface structures were acquired and analyzed for the first time. We report a detailed study on the adsorption structures carried out by the tensor LEED analysis and DFT simulations with the Vienna ab-initio simulation package (VASP). The LEED and DFT results are in excellent agreement and confirm the present accepted structural models [Surf. Sci. 496 (2002) 1]. Upon heating from 210 K to 245 K, NO desorbs, leading to transition from p(2x2) to c(4x2) structure, which was observed by LEED and will be also discussed.
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