Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach
The structural and electronic properties of ternary AlxTiyNiz 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 t...
| 發表在: | International Journal of Quantum Chemistry |
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| 格式: | Article |
| 語言: | English |
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John Wiley and Sons Inc.
2020
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| 在線閱讀: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074558022&doi=10.1002%2fqua.26079&partnerID=40&md5=d594705b68b16e83b883258ef7fb17f1 |
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Koh P.W.; Yoon T.L.; Lim T.L.; Chang Y.H.R.; Goh E.S. |
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Koh P.W.; Yoon T.L.; Lim T.L.; Chang Y.H.R.; Goh E.S. 2-s2.0-85074558022 Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach 2020 International Journal of Quantum Chemistry 120 2 10.1002/qua.26079 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074558022&doi=10.1002%2fqua.26079&partnerID=40&md5=d594705b68b16e83b883258ef7fb17f1 The structural and electronic properties of ternary AlxTiyNiz 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. © 2019 Wiley Periodicals, Inc. John Wiley and Sons Inc. 207608 English Article |
| author |
2-s2.0-85074558022 |
| spellingShingle |
2-s2.0-85074558022 Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| author_facet |
2-s2.0-85074558022 |
| author_sort |
2-s2.0-85074558022 |
| title |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| title_short |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| title_full |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| title_fullStr |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| title_full_unstemmed |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| title_sort |
Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach |
| publishDate |
2020 |
| container_title |
International Journal of Quantum Chemistry |
| container_volume |
120 |
| container_issue |
2 |
| doi_str_mv |
10.1002/qua.26079 |
| url |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074558022&doi=10.1002%2fqua.26079&partnerID=40&md5=d594705b68b16e83b883258ef7fb17f1 |
| description |
The structural and electronic properties of ternary AlxTiyNiz 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. © 2019 Wiley Periodicals, Inc. |
| publisher |
John Wiley and Sons Inc. |
| issn |
207608 |
| language |
English |
| format |
Article |
| accesstype |
|
| record_format |
scopus |
| collection |
Scopus |
| _version_ |
1828987873093746688 |