Regensburg 2010 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 53: Nanostructured Materials IV

MM 53.3: Vortrag

Donnerstag, 25. März 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.