Stuttgart 2012 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 21: Poster 3: Cluster, Collisions, Energy Transfer, Photochemistry, Spectroscopy in He-Droplets
MO 21.5: Poster
Donnerstag, 15. März 2012, 16:30–19:00, Poster.IV
Structure of Small Terbium Clusters from Far-IR Vibrational Spectroscopy — •John Bowlan1, Daniel Harding1, Alex Woodham1, Jeroen Jalink2, Andrei Kirilyuk2, André Fielicke1, and Gerard Meijer1 — 1Fritz-Haber-Institut der Max Planck Gesellschaft, Berlin, Germany — 2Radboud University of Nijmegen, Nijmegen, The Netherlands
Understanding the remarkable magnetism of lanthanide clusters requires knowledge of their geometric structures [1]. Far-IR vibrational spectroscopy using a free electron laser is now a well developed method for structural characterization of transition metal and semiconductor clusters. However, obtaining structural assignments from IR spectra requires effective theoretical methods for finding candidate structures and accurately calculating their spectra to compare with experiment. Clusters of lanthanide metals are widely regarded as a major challenge for theory because of their open, highly localized atomic 4f shells. We present the vibrational spectra of cationic terbium clusters, and demonstrate that the Far-IR spectra can be accurately calculated using DFT with a 4f-in-core pseudopotential.
[1] Bowlan et. al. J. Appl. Phys. 107 09B509 (2010)