Diamondoids in nanotechnology: First-principles simulation of electronic structure and nonlinear optical response in adamantane

Diamondoids have been of great interest in recent years due to their role in nanotechnology, drug-delivery and medicine. Because of their six or more linking groups, they have found major applications as templates and as molecular building blocks in nanotechnology, polymers synthesis, drug delivery, drug targeting, DNA-directed assembly, DNA-amino acid nanostructure formation, and in host-guest chemistry. Here we present experimental investigations on the molecular nature of diamondoids and their molecular specificities, and we explore their intermolecular interactions and opto-electronic properties.