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• W2905920638 abstract "Abstract Structural and electronic properties of ternary clusters Al k Ti l Ni m , 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." @default.
• W2905920638 created "2019-01-01" @default.
• W2905920638 creator A5006599936 @default.
• W2905920638 creator A5035088079 @default.
• W2905920638 creator A5072330191 @default.
• W2905920638 creator A5083586060 @default.
• W2905920638 date "2018-12-20" @default.
• W2905920638 modified "2023-09-28" @default.
• W2905920638 title "The generation of ground‐state structures and electronic properties of ternary Al_<i>k</i>Ti_<i>l</i>Ni_<i>m</i>clusters (<i>k</i> + <i>l</i> + <i>m</i> = 4) from a two‐stage density functional theory global searching approach" @default.
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• W2905920638 doi "https://doi.org/10.1002/qua.25884" @default.
• W2905920638 hasPublicationYear "2018" @default.
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