A Computing Model for Gap Energy of Graphene Molecules

Topological indices are real numbers that are presented as graph parameters (e.g., the degree of vertices, distances, etc.) during studies conducted on the molecular graphs in chemistry and can describe some physical and chemical properties of molecules [1].In this article, the ISI index was calculated in the family Circumacenes and a suitable model was provided to predict the Gap Energy property through ISI index while considering some elements of this family [2]. Therefore, we first provided the ISI index for the family of Circumacenes (Figure 1) given by: Where n is number of rings. Gap Energy of the Circumacenes family (C8nH2n+6), were calculated using Gaussian 09 software and the experimental data of references were compared with those mentioned in valid papers [3]. Figure 2 shows the changes in Gap Energy of Circumacenes family according to the ISI index. Therefore, Gap Energy (Egap) of molecules C8nH2n+6 could be well predicted by the following relations: