Email this article Structures and magnetic properties of Nin (n = 36-40) clusters from first-principles calculations
- Authors: Song W.1, Wang B.1, Guo K.2, Zhang W.3
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Affiliations:
- Physics and Electronic Engineering Department
- The Shale Oil Plant Fushun Mining Group Co., Ltd
- International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry
- Issue: Vol 57, No 5 (2016)
- Pages: 868-874
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/160144
- DOI: https://doi.org/10.1134/S0022476616050048
- ID: 160144
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Abstract
A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Nin (n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni7 core (a pentagonal bipyramidal structure) except Ni38 cluster. The lowest-energy structure of Ni38 can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment.
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About the authors
W. Song
Physics and Electronic Engineering Department
Author for correspondence.
Email: chemsw@163.com
China, Xinxiang
B. Wang
Physics and Electronic Engineering Department
Email: chemsw@163.com
China, Xinxiang
K. Guo
The Shale Oil Plant Fushun Mining Group Co., Ltd
Email: chemsw@163.com
China, Fushun
W. Zhang
International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry
Email: chemsw@163.com
China, Changchun, Jilin
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