Dresden 2009 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 42: Nanostructured Materials III
MM 42.5: Vortrag
Donnerstag, 26. März 2009, 15:00–15:15, IFW A
Temperature dependent vibrational fingerprints of gold nano clusters: a DFT study — •Luca Ghiringhelli and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
The study of gold nanoclusters is a flourishing topic, due to its importance for catalysis and the presence of unexpected phenomena (e.g. chirality). Here, we apply the recently developed all-electron ab-initio code “FHI-aims” for the density functional (DFT) study of the relative energies and vibrational properties of known isomers of small Aun (n ≤ 10) clusters. In particular, besides the calculations of the traditional harmonic frequencies, we focus on the less common evaluation of the (temperature dependent) vibrational spectrum, via Fourier transform of the velocity autocorrelation function, where the velocities come from DFT based Molecular Dynamics trajectories at given temperatures. We underline differences between harmonic and an-harmonic spectra at different temperatures and compare with available experimental data.