Theoretical study of the spatial structure and electronic and optical properties of carbon toroidal nanostructures

详细

A new way of modeling complex structures that is based on the use of structural patterns is proposed. Its applicability is demonstrated by the example of carbon nanotori. Their electronic structure and properties are studied using the B3LYP density functional. A correlation between the number of atoms and total energy is revealed and compared to that of fullerenes. A criterion for determining the stability of the resulting structures is also proposed.