Abstract:
In this talk we give an outline of our recent theoretical studies on the energetics, structural and electronic properties of a few families of carbon-based and inorganic nanotubular structures: Carbon nanotubular "rings" (toroids, nanoloops and nanocoils) have been recently synthesized and first nanotransistors based on these structures have been recently experimentally created. Carbon nanoloops have also been employed for studying of labeling of bacterial invasion protein on human cells. Here we will present results of our Molecular Brenner potential simulations on effects of chemisorption of atomic hydrogen on the energetic/structural stability of these systems; We give a brief outline of our extended Brenner potential simulations on atomic structure/energetics of silicon-based nanotubes and toroids; A hole-doping of a layered 3-dimensional lithium borocarbide (LiBC) was predicted to lead to its superconductivity, which caused considerable interest to this material. We will present the results of our DFTB and DFT electronic structure calculations of nanotubes related to a borocarbide family.