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

TL;DR

This study employs a two-stage DFT global search approach to determine the ground state structures and electronic properties of ternary AlxTiyNiz clusters with a total of six atoms, revealing stability trends related to nickel content.

Contribution

It introduces a novel two-stage DFT global search method combining light and heavy functionals for accurate cluster structure prediction.

Findings

Cluster stability increases with more nickel atoms.

Electronic properties mapped on a ternary diagram.

New insights into structure and stability of ternary nanoclusters.

Abstract

The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation functionals are employed in a two-stage density functional theory (DFT) calculations to generate these clusters. In the first stage, a minimum energy cluster structure is generated by an unbiased global search algorithm coupled with a DFT code using a light exchange-correlation functional and small basis sets. In the second stage, the obtained cluster structure is further optimized by another round of global minimization search coupled with a DFT calculator using a heavier exchange-correlation functional and more costly basis set. Electronic properties of the structures are illustrated in the form of a ternary diagram. Our DFT calculations find that the stability of the clusters increases with the increment in the number of constituent nickel atoms. These results provide a new insight to the structure, stability, chemical order and electronic properties for the ternary alloy nanoclusters.