Coordination of Phosphorene by Metal Fragments

Phosphorene is two dimensional exfoliated layered of Black Phosphorus. Thanks of its interesting properties, this material is the rising star in the field of elemental phosphorus and 2D materials. [1] Nevertheless the material is sensible to water and air. Several strategies have been proposed for its stabilization [2] and phosphorene surface functionalization by transition metal fragments could be one of them. In principle, phosphorene is a sort of special phosphine with one lone pair for each phosphorus atom on the material surface. This could allow an easy functionalization of the material through reactivity with transition metal fragments. In this communication, we will show a computational chemistry screening of the most suitable metal fragments for phosphorene functionalization, predicting electronic properties as well as proposing useful hints for efficient synthetic strategy. A discussion on the strength of metal-phosphorus bond will be also presented.