Research on Chemical Intermediates

, Volume 45, Issue 2, pp 833–843 | Cite as

The reaction mechanism of a M (M = Mn, Fe, Co and Ni) atom inserted into a Fe8O12 cage

  • Zhi LiEmail author
  • Zhen Zhao


The reaction process of a M (M = Mn, Fe, Co and Ni) atom associated and then interpolated into a Fe8O12 cage is calculated by using a PBE exchange–correlation functional. The results reveal that Mn@Fe8O12 core@shell cluster possesses lower symmetry than the other MFe8O12 (M = Fe, Co and Ni) core@shell clusters. The MFe8O12 cages are more stable than the Fe8O12 cage and the corresponding M@Fe8O12 core@shell clusters. The M@Fe8O12 core@shell clusters are difficult to form via higher energy barriers. The M atom association ability of the Fe8O12 cage is as follows: Fe > Co > Ni > Mn. All the M association and interpolation Fe8O12 clusters have higher chemical activity.


Fe8O12 cage Quantum chemical calculation Reaction path Electronic distribution Spin polarization 



We gratefully acknowledge the financial support from the Key Fund Project of the National Science Foundation, People’s Republic of China (Grant No. 51634004). It is also supported by the Doctoral Scientific Research Foundation of the Natural Science Foundation Guidance Plan of Liaoning Province (Grant No. 20180551213), the Natural Science Foundation Guidance Plan of Liaoning Province (Grant No. 201602399), Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology LiaoNing (Grant No. USTLKFSY201711) and the Doctoral Scientific Research Foundation of Anshan Normal University (Grant No. 2015b04).

Compliance with ethical standards

Conflict of interest

The authors declare no conflict of interest.


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© Springer Nature B.V. 2018

Authors and Affiliations

  1. 1.School of Materials and MetallurgyUniversity of Science and Technology LiaoningAnshanPeople’s Republic of China
  2. 2.School of Chemistry and Life ScienceAnshan Normal UniversityAnshanPeople’s Republic of China

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