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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 DFT global search approach | | Pin Wai Koh
; Tiem Leong Yoon
; Thong Leng Lim
; Yee Hui Robin Chang
; Eong Sheng Goh
; | | Date: |
4 Apr 2019 | | 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 SVWN and
B3LYP exchange-correlation 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 exchange-correlation
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 exchange-correlation 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 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. | | Source: | arXiv, 1904.3021 | | Services: | Forum | Review | PDF | Favorites | |
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