How to Decorate Phosphorene with Metal Fragments

Availability of a lone pair for each phosphorus atom in phosphorene may allow in principle a easily functionalization of the surface. As in case of graphene [1], immobilization of transition metal fragments on the phosphorene surface may provide new electronic properties to the overall material. In this regards, computational chemistry offers useful hints to set up the most efficient synthetic strategy for the development of functionalized surfaces and predict electronic properties for future applications. Here we will present our computational screening of the most suitable metal fragments for phosphorene functionalization. Using the isolobal analogy, we have tested the possible eta1 ,eta 2 and eta 3 coordination modes.