New Layered Carbon Allotropes and Related Nanostructures: Computer Simulation of Their Atomic Structure, Chemical Bonding, and Electronic Properties

摘要

This paper is a survey of the current state of the art in research on non-graphite quasi-two-dimensional (2D) carbon allotropes. Data on the atomic and electronic structures, the nature of the chemical bonding, and the properties of new 2D allotropes-Haeckelites, graphynes, and related structures-are summarized. The results of quantum-chemical simulation of the atomic structure, electronic spectrum, and stability factors of carbon nanotubes and fullerene-like molecules based on Haeckelites and graphynes, as well as of hypothetical het-eroatomic nanostructures, are considered. The problems of synthesis of these systems are discussed.