Electrochemistry, Reactivity and Selectivity of Toroidal C₁₂₀ Nanostructure: A Density Functional Theory Study

Abstract

Although new forms of toroidal carbon nanostructures have already been proposed by researchers around the world, many physical and chemical properties are still not clearly understood. A further study of its properties is still necessary. In this work, what we done it, by methods based on density functional theory, electrochemistry, reactivity and selectivity of the C 120 nanotori cluster. We have studied it as an isolated molecular species using the GGA PW91 functional. Electron Affinity (EA) and Ionization Potential (IP) were calculated in order to study its electrochemistry. The chemical reactivity was characterized by global indicators such as, chemical potential, chemical hardness, and chemical electrophilicity index and selectivity descriptors such as Fukui indices. Since this issue has not yet been studied neither reported by others authors, the results provided us new physical insight so that they will be useful for the scientific community. The results suggest that C 120 nanotorus and C 60 fullerene roughly share the same global chemical reactivity. On the other hand, our results revealed an electrophilic reaction. The reaction will take place, preferably, at sites, of the C 120 nanotorus, localized in zones of its inner radius. Likewise, for a nucleophilic reaction, the preferred sites are localized at zones of outer radius. Negative values for Fukui functions were also obtained. However, they are found only in heptagonal rings of the molecule C 120 , where atoms tend to come very close to each other. That confirms results previously found by other authors on different organic molecules.