Citation

Koh, Pin Wai and Yoon, Tiem Leong and Lim, Thong Leng and Chang, Robin Yee Hui and Goh, Eong Sheng (2020) 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 density functional theory global search approach. International Journal of Quantum Chemistry, 120 (2). pp. 1-34. ISSN 0020-7608

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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 Slater, Vosko, Wilks, and Nusair and B3LYP exchange-correlation (XC) functionals are employed in a two-stage den￾sity functional theory (DFT) calculations to generate these clusters. In the first stage, a minimum energy cluster structure is generated by an unbiased global search algo￾rithm coupled with a DFT code using a light XC 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 XC func￾tional 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 thermodynamic 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.

Item Type:	Article
Uncontrolled Keywords:	Al-Ti-Ni ternary alloy clusters, electronic structures, first-principles calculations, ground-state structures
Subjects:	T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK7800-8360 Electronics
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Rosnani Abd Wahab
Date Deposited:	20 Aug 2021 08:13
Last Modified:	20 Aug 2021 08:13
URII:	http://shdl.mmu.edu.my/id/eprint/8813

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