8. Simulation of Metal Clusters and Nanostructures

Computational simulations and numerical methods have become an essential tool in the study of metal nanostructures. Given the complexity of the energy landscape, finding the most energetically favorable configuration of even the smallest metal clusters is a task that requires the use of efficient search algorithms and robust interaction potentials, and the study of structural and dynamical properties of metal nanoparticles at finite temperature makes necessary an appropriate scan of the phase space, either by stochastic methods or by solving a large set of equations of motion, performed on a model system sophisticated enough to maintain the main features of the real systems being modeled. This chapter is aimed to present some examples in the use of these models and algorithms, making special emphasis in the use of molecular dynamics simulations to describe the behavior of metal nanoparticles on the melting transition, the sintering of nanoparticles, the proposal of phase diagrams, and the role of substrates and other forms of confinement. Connection with experimental results is also discussed, with several examples on the simulation of scanning transmission electron micrographs and the mechanical manipulation of metal nanowires.