First-Principles Study of the Structures and Electronic Properties of Nin–1Al (n = 2-20) Clusters
- Авторы: Song W.1, Wang B.1, Li H.2, Wang J.1, He C.-.3
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Учреждения:
- Physics and Electronic Engineering Department
- School of International Education and Exchange
- Physics and Electronic Engineering College
- Выпуск: Том 59, № 3 (2018)
- Страницы: 520-528
- Раздел: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/161905
- DOI: https://doi.org/10.1134/S0022476618030046
- ID: 161905
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Аннотация
The electronic properties, such as binding energy, magnetic property, charge transfer, ionization potential, and electron affinity, of Nin–1Al (n = 2-20) neutral and ionic clusters are studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments and ionization potential can decrease and increase with the addition of the Al atom, respectively. The calculated electron affinity has occurred with no significant change, except the Ni16Al cluster.
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Об авторах
W. Song
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
Китай, Xinxiang
B. Wang
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
Китай, Xinxiang
H.-Q. Li
School of International Education and Exchange
Email: hecz2013@nynu.edu.cn
Китай, Xinxiang
J.-L. Wang
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
Китай, Xinxiang
C. He
Physics and Electronic Engineering College
Автор, ответственный за переписку.
Email: hecz2013@nynu.edu.cn
Китай, Nanyang
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