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The structural and electronic properties of ternary AlxTiyNiz clusters, wherex, y, and z are integers and x + y + z = 6 are investigated. Both SVWN andB3LYP exchange-correlation functionals are employed in a two-stage densityfunctional theory (DFT) calculations to generate these clusters. In the firststage, a minimum energy cluster structure is generated by an unbiased globalsearch algorithm coupled with a DFT code using a light exchange-correlationfunctional and small basis sets. In the second stage, the obtained clusterstructure is further optimized by another round of global minimization searchcoupled with a DFT calculator using a heavier exchange-correlation functionaland more costly basis set. Electronic properties of the structures areillustrated in the form of a ternary diagram. Our DFT calculations find thatthe stability of the clusters increases with the increment in the number ofconstituent nickel atoms. These results provide a new insight to the structure,stability, chemical order and electronic properties for the ternary alloynanoclusters.

Generation of ground state structures and electronic properties of  ternary Al$_x$Ti$_y$Ni$_z$ clusters (x+y+z=6) with a two-stage DFT global  search approach