Current browse context:
cond-mat.mtrl-sci
Change to browse by:
References & Citations
Condensed Matter > Materials Science
Title: 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
(Submitted on 4 Apr 2019 (v1), last revised 8 Jul 2019 (this version, v2))
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.
Submission history
From: Pin Wai Koh [view email][v1] Thu, 4 Apr 2019 05:36:15 GMT (2327kb)
[v2] Mon, 8 Jul 2019 14:24:34 GMT (2556kb)
Link back to: arXiv, form interface, contact.