Interaction of the system titanium-borophene with lead substrate with water molecule.

In this work I made an computational study of the interaction of the system titanium-borophene with lead substrate with water. I first established the stability of the borophene system with lead substrate, then added titanium, studying the stability of this system, which was stable. Finally, an water molecule is added, studying the evolution of the interaction between this molecule and the system titanium-borophene with lead substrate. To do this work, I use Density Functional Theory, Born-Oppenheimer Aproximation, atomic pseudopotentials and molecular dynamics. The results obtained are compared with experimental results, as well as with similar calculations.