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...
| Published in: | International Journal of Quantum Chemistry |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
John Wiley and Sons Inc.
2020
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074558022&doi=10.1002%2fqua.26079&partnerID=40&md5=d594705b68b16e83b883258ef7fb17f1 |