Theoretical Strategies for Functionalisation and Encapsulation of Nanotubes

IntroductionNew technologies that allow manipulation of matter at atomic resolution holdthe potential to meet many of the greatest global challenges, bringing revolu-tions in science, medicine, energy, and industry. To face such challenges thecreation of new kind of ''smart'' materials is required. This need has led to anincreasing interest of the scientific community in the field of materials science.However, to obtain functional materials with novel properties, the attentionof material scientists had to move in the range of the nanoscale. Buildingcomplex structures with atom-by-atom control is a hard task. The suggestivenanoworld in which the concepts of function and shape are indissoluble couldbecome extremely chaotic if combined with the elusive character of ''quantisticobjects'' that are ruled by the Indetermination Principle. Nano-objects areextremely sensitive systems in which subtle variations in structural featurescould induce dramatic alterations of electronic structure and therefore in theoverall properties. These revolutionary concepts should be customary for achemist, who is used to facing the task of an extremely precise definition ofnuclear and electronic structures.