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CPP: Chemische Physik und Polymerphysik

CPP 26: POSTER Dynamics and Diffusion

CPP 26.14: Poster

Donnerstag, 30. März 2006, 17:00–19:00, P2

Structure and IR frequencies of small water clusters on Ni surfaces from DFT calculations — •Tatiana Murakhtina, Luigi Delle Site, and Daniel Sebastiani — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz

We present adsorption energies, geometries and harmonic frequencies of a series of water oligomers (molecule, dimer, trimer) on nickel surfaces, paying special attention to the effect of a step defect on the adsorption. These frequencies and the change in the electron density distribution upon adsorption are used to characterize the nature of the molecule-surface bonds. We use the No-dqfree energy functionalNo-dq module of Car-Parinello Molecular Dynamics (CPMD) package which allows for fractional occupation numbers of all bands and compare to a standard Density Functional Theory (DFT) calculation where n=2 is imposed for all electronic states.