Quantum Molecular Dynamics Studies of the Structure and Dynamics of Metal Clusters

Abstract

This chapter discusses quantum molecular dynamics (QMD) studies of the structure and dynamics of metal clusters. What is present in the chapter focuses on metal clusters with Al chosen as a paradigm. The structures of the clusters will play an important role in the assembly process and influence the properties of the final material. The chapter discusses the structures of larger Al clusters, looking at the icosahedral to fee phase transition via the first-principles Car-Parrinello (quantum molecular dynamics) approach. The results of such calculations can be used for the development of empirical potentials that would be suitable for classical molecular dynamics simulations of much larger clusters, cluster fusion, and the assembly of cluster materials. The chapter describes Car-Parrinello calculations that are focused on (1) investigating the transition between icosahedral and bulk (fee) cluster structures in Al, as a function of cluster size, and (2) on developing a database of first-principles results for determining an embedded atom potential for clusters.