Citation

Lim, Thong Leng and Koh, Pin Wai and Yoon, Tiem Leong and Chang, Yee Hui Robin (2019) The generation of ground-state structures and electronic properties of ternary AlkTilNim clusters (k + l + m = 4) from a two-stage density functional theory global searching approach. International Journal of Quantum Chemistry, 119 (10). ISSN 0020-7608

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Abstract

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 Slater, Vosko, Wilks, and Nusair (SVWN) and Becke three-parameter, Lee-Yang-Parr (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.

Item Type:	Article
Uncontrolled Keywords:	Al-Ti-Ni ternary alloy clusters, electronic structures, first-principles calculations, ground-state structures
Subjects:	Q Science > QA Mathematics > QA71-90 Instruments and machines > QA75.5-76.95 Electronic computers. Computer science
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	07 Mar 2022 01:31
Last Modified:	07 Mar 2022 01:31
URII:	http://shdl.mmu.edu.my/id/eprint/9213

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