F2 adsorption on penta-graphene: A first-principles study

We have studied the adsorption behavior of F2 on the new two-dimensional graphene-like carbon material penta-graphene (PG) via the first-principles calculations based on density functional theory. By calculating adsorption energy, adsorption distance, charge transfer and electron density, it is found that eight stable adsorption configurations can be formed. These adsorption configurations are divided into two different adsorption types: physical adsorption and chemical adsorption. Further, the analysis of the energy band, total density of states and partial density of states of these adsorption configurations proves that the strong interaction of F2 adsorbed on PG has obvious influence on the electronic properties of PG, which makes PG have the potential to become a very sensitive sensor to F2. In addition, our results provide a new direction to study the regulation of electronic properties of PG, which can improve the application prospect of PG in electronic devices and photocatalysis.