COMPUTATIONAL STUDY OF THE INTERACTION OF A WATER MOLECULE WITH 2D-HBN(TWO-DIMENSIONAL HEXAGONAL BORON NITRIDE) AND WITH TI-2D-HBN.

After graphene synthesis in 2004 many two dimensional systems has been studied, since the possible applications of these are many. In this work I made a computational study of the interaction of a water molecule with two dimensional hexagonal boron nitride(2D-HBN). First the stability of the 2D-HBN is obtained using Density Functional Theory, Atomic Pseudopotentials,Born-Oppenheimer approximation and molecular dynamics. Next I cause this system to interact with a water molecule. In a second moment, I made a computational study the stability of the system 2D-HBN, but adding a Titanium atom, the system TI-2D-HBN. Again I provoke the interaction between a water molecule and the TI-2D-HBN system. I show the results of my calculations, and these are compared with other computational and experimental results.