Structures of small NixTiy (x + y ⩽ 5) clusters: A DFT study

A density functional method BPBE with pseudo-potential basis set CEP-121G is selected to study NixTiy (x + y ⩽ 5) clusters. The ground state geometry, spin states, vibrational frequencies and electronic properties calculated are in good agreement with the experimental results for the homometallic clusters. The bimetallic clusters have shorter bond lengths and higher band gaps, gathering increased stability for them compared to the homometallic clusters. Segregation was found to occur in the bimetallic systems and the geometry and shape depends on the Titanium composition. NBO analysis indicates 4s orbital of Ni atom hybridizes with 3d orbital of Ti atom.