  Structural and electronic properties of ternary clusters AlkTilNim, where k,
l, and m are integers and k + l + m = 4 are investigated. These clusters are
generated and studied by performing a two-stage density functional theory (DFT)
calculations using the SWVN and B3LYP functional exchange correlations. In the
first stage, an unbiased global search algorithm coupled with a DFT code with a
light exchange-correlation and smaller basis sets are used to generate the
lowest energy cluster structures. It is then followed by further optimization
using another round of DFT calculation with heavy exchanged correlations and
large basis set. Electronic properties of the structures obtained via the
two-stage procedure are then studied via DFT calculations. The results are
illustrated in the form of ternary diagram. Our DFT calculations find that the
stability of the cluster increases with the increase in the number of nickel
atoms inside the clusters. Our findings provide new insight into the ternary
metallic cluster through the structure, stability, chemical order and
electronic properties studies.

Atomic and Molecular Clusters