Dresden 2003 – wissenschaftliches Programm

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O: Oberflächenphysik

O 12: Postersitzung (Struktur und Dynamik reiner Oberfl
ächen, Grenzfl
äche fest-flüssig, Nanostrukturen, Teilchen und Cluster, Halbleiteroberfl
ächen und Grenzfl
ächen, Zeitaufgelöste Spektroskopie, Rastersondentechniken, Methodisches)

O 12.1: Poster

Montag, 24. März 2003, 18:00–21:00, P1

On the thermodynamic stability of PdO-surfaces — •J. Rogal, K. Reuter, and M. Scheffler — Fritz-Haber-Institut der MPG, Berlin

Although Palladium oxide is a compound of widespread technological interest with unique catalytic properties, only little is known about the structural and electronic properties of its surfaces. Not even the low-energy surface orientations are firmly established, that would then form the dominating facets of PdO particles. As a first step towards an understanding of the PdO surface structure, we therefore performed full-potential density-functional theory (DFT) studies of all (1 × 1) terminations of the low-index surfaces of tetragonal PdO using the program WIEN2k[1]. Combining our DFT results with thermodynamics we discuss the composition, structure and stability of PdO orientations in equilibrium with an arbitrary oxygen environment. Special emphasis is put on a thorough comparison of the traditional linear augmented plane wave (lapw) method with the recently developed augmented plane wave plus local orbitals (apw+lo) scheme [2]. For both bulk and surface studies we find that the apw+lo method allows to significantly decrease the employed basis set at the same level of convergence, thereby reducing the required CPU time by almost a factor of 2.

[1] P. Blaha et al., WIEN2k, Techn. Universität Wien, Austria, 2001

[2] E. Sjöstedt et al., Solid State Commun. 114, 15 (2000).

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