Stability and Structural, Elastic, and Electronic Properties of 3D-(sp~3) Carbon Allotropes according to DFTB Calculations

摘要

The propensity of carbon atoms to form sp~3, sp~2, and sp~1 hybrid bonds is responsible for the existence of a large number of its allotropic forms. In addition to the known natural carbon allotropes (graphite, diamond, amorphous carbon) and technical carbon forms (coke, glassy carbon, carbositall, etc.), a large number of artificial (synthetic) carbon allotropes have been discovered so far. The best studied among them are quasi-zero-dimensional (OD, fullerenes), quasi-one-dimensional (ID, nanotubes), and quasi-two-dimensional (2D, graphene) carbon allotropes (see reviews [1—7]). The number of papers where the synthesis (or prediction) of new carbon allotropes and their properties are reported is continuously increasing. According to Hirsch [7], we are entering an era of carbon allotropes.