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The generation of ground‐state structures and electronic properties of ternary Al k Ti l Ni m clusters ( k + l + m = 4 ) from a two‐stage density functional theory global searching approach
Author(s) -
Koh Pin Wai,
Yoon Tiem Leong,
Lim Thong Leng,
Chang Yee Hui Robin
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25884
Subject(s) - ternary operation , density functional theory , ground state , cluster (spacecraft) , basis set , electronic structure , chemistry , ternary plot , atomic physics , materials science , computational chemistry , thermodynamics , physics , computer science , programming language
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.