Electronic and Transport Properties of Hybrid Collapsed Carbon Nanotubes
Recently, we produced one-dimensional hybrid nanostructures comprising of collapsed carbon nanotubes (CCNT) filled with fullerene (C60) molecules. (Nano Lett., 2015, 15, 829–834) The inner cavity of CCNTs provides a unique environment to encapsulate C60 molecules, thereby forming hybrid 1D structures which do not exist in unconstraint condition. Additionally, the trapping procedure allows to introduce diverse molecules inside CCNTs, such as flat oligomers, graphene or other 2D materials, opening the possibility to create a large variety of hybrid nanostructures. Hybrid nanostructures are of great interest due to possibility for engineering new materials with tunable physical and chemical properties. Perhaps carbon nanotubes (CNTs) have been one of the most interesting candidates for synthesize such hybrid materials. This is due their clean and homogenous quasi one-dimensional inner cavity with high aspect ratio which is appropriate for encapsulation of different molecules or inorganic materials. The constraint defined by CNT limits the encapsulated material to have special dimension and/or packing, which do not exist in regular (unconstraint) form. However, little is known about the new properties that might arise in these hybrid nanostructures, and in some cases the geometric configuration of the trapped/confined molecules is unknown. Therefore, a theoretical study will reduce the knowledge gap by improving the understanding not only on the final configuration that trapped molecules will exhibit, but also in the physical and chemical properties of the hybrid nanostructures. General aim: The project aims to study the electronic and transport properties of CCNTs filled with diverse molecules, such as fullerenes, graphene or other 2D-materials by means of Density Functional Theory.