Email this article First-Principles Study of the Structures and Electronic Properties of Nin–1Al (n = 2-20) Clusters
- Authors: Song W.1, Wang B.1, Li H.2, Wang J.1, He C.-.3
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Affiliations:
- Physics and Electronic Engineering Department
- School of International Education and Exchange
- Physics and Electronic Engineering College
- Issue: Vol 59, No 3 (2018)
- Pages: 520-528
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/161905
- DOI: https://doi.org/10.1134/S0022476618030046
- ID: 161905
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Abstract
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.
About the authors
W. Song
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
China, Xinxiang
B. Wang
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
China, Xinxiang
H.-Q. Li
School of International Education and Exchange
Email: hecz2013@nynu.edu.cn
China, Xinxiang
J.-L. Wang
Physics and Electronic Engineering Department
Email: hecz2013@nynu.edu.cn
China, Xinxiang
C. -Z. He
Physics and Electronic Engineering College
Author for correspondence.
Email: hecz2013@nynu.edu.cn
China, Nanyang
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