Structure and properties of nanostructured materials from atomistic modeling and advanced diffraction methods

Matter at the nanoscale exhibits peculiar properties, often not shown by the bulk counterpart, and strongly coupled to the specific size, shape and structure of the atomic aggregate. Particularly, the enormous surface-to-volume ratio implies boosted reactivity with respect to the environment, while the electronic confinement might cause quantum effects to dominate physical properties. Characterization techniques are of course essential to investigate properties at the atomic scale. Scattering techniques have tremendously evolved in the recent past benefiting from third and fourth generation light sources, producing beams with unprecedented spatial and temporal resolution. In a different realm, atomistic simulations have also greatly evolved deriving advantages from both recent theories and modern computing units. In this framework, a detailed description of the system in a spatial and temporal range compatible with lengths probed by scattering techniques is provided. In a single sentence, the subject of this Thesis is the effort of tying atomistic methods and scattering techniques so to increase the comprehension around size, shape and structure of nanostructured particles.