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MM: Fachverband Metall- und Materialphysik
MM 53: Nanostructured Materials IV
MM 53.3: Talk
Thursday, March 25, 2010, 14:30–14:45, H16
Finite Size Effects in Oxide Nanoparticles — •Manuel Diehm, Peter Agoston, and Karsten Albe — Technische Universität Darmstadt, Institut für Materialwissenschaft, Petersenstr. 23, 64287 Darmstadt
Nanoparticles of several oxide materials with different structures and morphologies are investigated by molecular statics simulations in order to study the implications of finite size effects. Interatomic interaction was described by Coulomb/Buckingham pair-potentials and special attention was given to the role of missing long-ranged Coulomb interactions and related structural relaxations. It is discussed under what conditions volume and surface contributions to the lattice energy of ionic nanoparticles become extensive quantities. Further, it is examined how the presence of point defects affects the lattice energy and the range of resulting disturbances in the ideal Coulomb potential at surrounding lattice sites.