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O: Fachverband Oberflächenphysik

O 26: Methods: Electronic Structure Theory

O 26.2: Vortrag

Dienstag, 26. Februar 2008, 11:30–11:45, MA 042

Long-range electronic correlation quantified in rare gas/metal adsorption: Xe/Cu(111). — •Mariana Rossi, Xinguo Ren, Andrea Sanfilippo, Paula Havu, Volker Blum, and Matthias Scheffler — Fritz-Haber-Institut, Berlin, Germany

The adsorption of rare gases on metal surfaces should be a classic example of physisorption, but the underlying electronic binding mechanism remains under debate. Here, we revisit Xe/Cu(111), where empirical potentials predict binding, but the wrong adsorption site (fcc hollow instead of top); in constrast, standard DFT finds the right binding site, but either overbinds significantly (LDA) or hardly binds at all (GGA). To create a systematic picture of binding in this system, we apply the recent local xc correction scheme of Hu, Reuter and Scheffler [1] and a hierarchy of electronic structure approaches of increasing sophistication: LDA, GGA (PBE and BLYP), hybrid functionals, semiempirical C6 corrections for Van der Waals, and MP2, all carried out within the same computational framework, the all-electron code FHI-aims [2]. The inclusion of MP2 is critical to recover the correct Xe binding distance (d=3.6 Å). [1]Q. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 176103 (2007); 99, 169903(E) (2007). [2] V. Blum et al., The FHI-aims project, www.fhi-berlin.mpg.de/aims/