Stability of small Ni-Ti bimetallic clusters studied by density functional theory

The low-energy structures and the electronic and the magnetic properties of small NinTin (n = 1–6) and NimTin (1 ≤ n ≤ 4, 1 ≤ m ≤ 4, n ≠ m) clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small NimTin clusters prefers to form rich Ti–Ni and Ti–Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.