Modeling the structural characterization of nanostructures

Abstract Structural characterization of nanostructures is of fundamental importance in materials science, especially when referring to nanostructured materials. Moreover, the theoretical and computational modeling and simulations of the structural properties of nanostructures have been established as an indispensable tool that can provide comprehensive investigations and elucidate structural elements that would have been very difficult to study only by experiment. In this chapter, the theoretical analysis of strain-induced characteristics of dislocations and interfaces are examined by geometric phase analysis, a method that quantifies the structural properties of extended crystalline defects. Further, charge-related phenomena of nanoparticle–surface interactions are scrutinized using ab initio calculations.