Computational approaches for nanocluster science

Computational approaches are essential tool for any researcher in monolayer protected metal clusters (MPCs), and is an attractive field of research by itself. Using computer simulations one can understand, in detail, and predict the fascinating structural, electronic, and optical properties of MPCs and simulate their properties in potential application areas, such as catalysis, biosensing, drug delivery, luminescence, and optoelectronics. In this chapter, we aim to outline the computational methodologies needed for an in-depth understanding into the properties of MPCs and MPC-based materials. This chapter starts with a discussion of the basic aims of computational methods, followed by the general description of electronic structure of MPC’s, it concepts and models, such as superatoms. A brief account follows of the popular methods used in the simulation of nanoclusters, such as density-functional theory (DFT), quantum mechanics/molecular mechanics (QM-MM), force fields and time-dependent density functional theory (TD-DFT). Next, we present a section on understanding and predicting the structure of nanoclusters. The last section of the chapter covers the application of advanced computational techniques to calculate properties, such as catalysis, spectroscopy, electrochemistry, magnetism, and thermodynamic properties.