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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
Author(s) -
Koh Pin W.,
Yoon Tiem L.,
Lim Thong L.,
Chang Yee H. R.,
Goh Eong S.
Publication year - 2020
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.26079
Subject(s) - density functional theory , ternary operation , nanoclusters , cluster (spacecraft) , ternary plot , electronic structure , ground state , basis set , materials science , computational chemistry , chemistry , physics , thermodynamics , atomic physics , computer science , nanotechnology , programming language
The structural and electronic properties of ternary Al x Ti y Ni z 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 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 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 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 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.