Theoretical and Computational Investigations of Carbon Nanostructures

Carbon is one of the most versatile elements in the periodic table and is known to occur in various allotropic forms. It has been widely explored since the eighteenth century and its investigation in various forms has witnessed continuous growth thereafter. The effect of these advancements has guided numerous discoveries which have not only addressed several aspects of materials physics, but also their applications. The development of theoretical and computational tools accompanied by novel characterization techniques along with the ability to synthesize these reduced dimensionalities of the carbon family like fullerene, carbon nanotubes, graphene, carbon quantum dots, etc. has significantly improved the understanding of these nanostructures. The ability of computational and theoretical techniques to predict and provide insights into the structure and properties of systems plays a crucial part in substantiating experimental findings. Theoretical and computational modeling of various carbon nanostructures such as fullerene, carbon nanotubes, graphene, and carbon quantum dots will be critically reviewed. The chapter begins with the description of the historical timeline of carbon nanostructures. How the models developed over time have led to the development of carbon nanoforms is reviewed. The impact of theoretical and computational approaches in understanding the physics of these carbon nanostructures is also highlighted.