Titanium nitrogen clusters and boron doping

In this study various structures of Ti-B-N clusters have been investigated with Density Function Theory. B3LYP functional and 6-311++g** basis set have been used for calculations. ByN6-y (y?6), (BN)y (y?12) and Tix (x ? 8) with N2-doped complexes have been studied. Ti1ByNz (y, z?6) clusters have been investigated, in detail. For these systems structurel and energetic analysis have been realized. Moreover, for Ti1ByNz (y,z?6) clusters N, 2N, N2, N+N2, and 2N2 dissociation channels have been researched.