Berlin 2005 – wissenschaftliches Programm

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DY: Dynamik und Statistische Physik

DY 34: Poster

DY 34.2: Poster

Montag, 7. März 2005, 15:30–18:00, Poster TU D

Bonding of Hydrogen in Palladium Clusters: A molecular-dynamics study. — •Diana Marcano, H. Teichler, and A. Pundt — Institut fuer Materialphysik, Universitaet Goettingen

The binding energy of Hydrogen (H) in a fcc-Palladium (Pd) cluster (923 atoms) is studied with molecular-dynamics simulations. The Pd-H system was modelled using a "many body alloy potential" (MBAP) (Tomanek,1991) and a new pair potential with parameters chosen to reproduce the bulk modulus, dipole force tensor and local lattice expansion. We were mainly concerned with the dependance of the H binding energy on the distance from a free surface, caused by the dynamics of the surface, the near surface and the atoms inside the cluster. Starting with 1 H-atom sitting at one site up to more H-atoms in different sites. Both potentials results will be compared and their advantages will be discused. This contribution is supported by the DFG via SFB602 and the DAAD.