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SHUAIQIN YU1,* , HONGNAN YE2
The structures and stabilities of Fe6-xNix (x=0-5) clusters have been systematically studied at the BPW91 level in density functional theory. Theoretical results show that the doping of Ni atoms do not change the rectangular bipyramid of Fe6 cluster, and structural features are determined by the ratio between the number of Ni atoms and Fe atoms. When the number of Ni atoms is less than 3, Fe6-xNix clusters have the similar high stability as Fe6. However, the stabilities of cluster decrease when the number of Ni atoms is equal or larger than 3..
Density functional theory, BPW91 method, Fe6-xNix cluster, Structure, Stability.
SHUAIQIN YU, HONGNAN YE, Structures and stabilities of small Fe6-xNix clusters, Optoelectronics and Advanced Materials - Rapid Communications, 10, 5-6, May-June 2016, pp.437-440 (2016).
Submitted at: Aug. 7, 2014
Accepted at: June 9, 2016
Optoelectronics and Advanced Materials - Rapid Communications
(2024): Impact Factor = 0.4 - Journal Citation Reports (Clarivate Analytics, 2025)
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