Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water

We calculate the interactions of oxygen and water with the Ga-face of GaN clusters, which could be used as testbeds for the actual Ga-face on GaN crystals of importance in electronics; however, our additional goal is the analysis of the nanoclusters for several other applications in nanotechnology. Our results show that the local spin plays an important role in these interactions. It is found that the most stable interaction of O-2 and the GaN clusters results in the complete dissociation of the O-2 molecule to form two Ga-O-Ga bonds, while the most stable interaction between a H2O molecule and the GaN clusters is the complete dissociation of one of the O-H bonds to form a Ga-O-H bond and a Ga-H bond.