Dresden 2003 – wissenschaftliches Programm
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O 12: Postersitzung (Struktur und Dynamik reiner Oberfl
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. 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 . 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.
 P. Blaha et al., WIEN2k, Techn. Universität Wien, Austria, 2001
 E. Sjöstedt et al., Solid State Commun. 114, 15 (2000).