Computational modeling of nanoparticles in inert environment

Nanoparticles (NPs), as the most prototypical functional building blocks in nanoscience, exhibit size-, shape-, composition-, and structure-dependent behavior which is different from the corresponding bulk materials. Arguably, the structures and properties of NPs cannot be understood purely from experimental data. Deeper insights can be gained by complementary theoretical or computational modeling. This chapter presents an introduction to simulations of metallic and semiconductor NPs in inert environment using multiscale computational modeling techniques, including density functional theory, classical molecular dynamics, and Monte Carlo methods. We review relevant results obtained with such simulations in the field of cluster beam deposition and comment on several challenges that need to be addressed in future.