Investigation of titanium-boron clusters

In this study, possible stable geometries of neutral TiBn (n=1-15), wheel TiBn0,±1 (n=8-11) and cage TiBmHn (m=4-12 ve n?m) clusters have been investigated with Density Function Theory. B3LYP functional and 6-311++G** basis set have been used in the calculations. Binding energy per atom, dissociation energy, second energy differences, HOMO-LUMO energy gap, atomic charge of Ti atom, bond distances between atoms, ionization potential and electron affinity have been analyzed. The obtained results have been compared with pure Bn and the other metal-Bn studies.