Simulation of nanotubular forms of matter

Abstract

Data on the electronic and chemical structure of a new quasi-one-dimensional form of matter, viz., nanotubulenes, are generalised and systematised. Methods and approaches used in modern quantum chemistry for the simulation of the composition, structure, and properties of isolated tubulenes based on layered phases (graphite, boron nitride, boron carbide and boron carbonitride), nanotubular composites and nanotube crystals are described. The role of quantum theory in the development of the concepts of fundamental properties of substances in the nanotubular form and methods of their targeted modification is discussed. Prognostic potentials of theoretical models in solving material science problems are considered. The bibliography includes 197 references