Structural models and electronic properties of cage-like C3N4 molecules

We have proposed the atomic models and, using the Hückel approach, studied the electronic properties of various kinds of nonspherical C3N4 cage molecules (octahedral-, cubic- and dodecahedral-like structures) assembled from triazine rings and nitrogen bridges. Results of Etot estimations reveal that octahedral-like cages (OLC) are the most stable ones. The carbon nitride cages have the HOMO-LUMO gaps in the interval 1.4-2.1 eV. This is the first reported comparison of the possible forms of nonspherical cage-like C3N4 molecules, which could be of interest to the current efforts in the synthesis of nanoscale-sized faceted forms of carbon nitride species.