Investigation of geometric structures and melting dynamics of Cu n(n=30-71) atomic clusters

11 INVESTIGATION OF GEOMETRIC STRUCTURES AND MELTING DYNAMICS OF Cun (n=30-71) ATOMIC CLUSTERS (M.Sc. Thesis) Saime Şebnem ÇETİN GAZI UNIVERSITY INSTITUTE OF SCIENCE AND TECHNOLOGY August 2003 ABSTRACT The most stable geometrical structures and their energies of Cu" (n=30-71) clusters are identified using Molecular Dynamics Simulation (MDS) and thermal quenching tecniques. The interaction between the cluster atoms is modeled by a many-body potential energy surface so-called embedded-atom by the Voter and Chen parameterised version. Melting behavier of Cu" (n=38, 40, 43, 45, 51, 54, 55, 56, 57, 59) clusters of the most stable are investigated by calculating root-mean-square (RMS) fluctuations. Melting temperatures, the transition from solid-to liquid-like phases is investigated by using short-time averaged kinetic energies of the clusters. Science Code Key Words Page number Adviser 404.03.01 Copper, Atomic Clusters, Embedded Atom Model, Phase changes, Molecular Dynamic Simulation. 95 Prof. Dr. Süleyman ÖZÇELİK