Modeling Studies on the Structure of Carbon Nitride

초록

Carbon material has become an object of attention. Graphene is a representative material having excellent electrical and physical properties. Many researchers have been working on developing novel carbon materials. Carbon nitride is one of carbon materials made by using nitrogen-containing gases. Within the high-temperature reactor, ordered graphitic carbon nitride can be synthesized, but its structure depends on the source gas. In this study, we considered two types of carbon nitride units as shown in Figure 1. These structures were optimized by using the M11-L functional, which has been known as a good choice for crystal structure optimization due to dual range exchange functional. From the optimized unit structures, several dimer structures were constructed and examined. The fully optimized dimers were compared with the experimental XRD data. The distance between two layers is a primary target. All the calculations were performed by using the materials studio DMol3 code.