Berlin 2008 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 6: Metal Substrates: Clean Surfaces
O 6.4: Vortrag
Montag, 25. Februar 2008, 12:00–12:15, MA 005
How Au(100) and Pt(100) reorganize themselves: Large-scale surface reconstructions studied by all-electron DFT — •Paula Havu1, Ville Havu1, Patrick Rinke1,2, Volker Blum1, and Matthias Scheffler1,2 — 1Fritz-Haber-Institut, Berlin, Germany — 2University of California at Santa Barbara, CA 93106, USA
Pt(100) and Au(100) show large-scale quasi-hexagonal, often called (5×20), surface reconstructions that are intimately linked to the external surface conditions (temperature, absorbates, electrochemistry). The reconstruction energy of Pt(100) is known from a careful calorimetric measurement [1], but earlier first principles studies of both surfaces have so far so far restricted to simpler (5×1) models that neglect the long range aspect of the reconstruction. We here use the new numerical atom centered orbital based all-electron code FHI-aims [2] to determine the full (5×20)-reconstructed surface structure, by means of density functional theory (DFT) calcluations. We compare our results to full-potential LAPW results for older (5×1) models. The full surface reconstruction is investigated both in DFT-LDA and -GGA (PBE functional), both to uncover the precise relaxation mechanism, and to compare quantitatively to the experimental reconstruction energy. [1] Y. Y. Yeo, C. E. Wartnaby, D. A. King, Science 268, 1731-1732 (1995). [2] V. Blum et al., The FHI-aims project, www.fhi-berlin.mpg.de/aims/