Electronie structure studies of transition metal clusters (TiNi)(x)

The ab initio calculation studies have been performed by using cluster model for the TiNi cluster. The geometric structures of various (TiNi)x clusters (x from 2 to 4) were considered and optimized, and the electronic structures of more stable structures were analyzed, indicating the bonding between Ni and Ti has a strong interaction which forms a main framework in geometric proportion cluster. It is also found that there exist many low-lying isomers, and the TiTi bonds play an important role in reducing the energy.