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First-principles calculations on the first row transition metals-substituted TMC6N7 clusters

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Abstract

The configurations, stabilities, electronic, and magnetic attributes of the first row transition metal (TM)-substituted TMC6N7 clusters have been investigated at the PBE level. The results display that the first row TM atoms are inclined to replace the N atom which approaches the N atom out of the C–N rings except for Cu and Zn. As for the CuC6N7 and ZnC6N7 clusters, the N atom out of the C-N rings is inclined to be substituted. The ScC6N7(GS), TiC6N7(GS), VC6N7(GS), CoC6N7(GS), TiC6N7(a), and CoC6N7(a) clusters display more structurally stabilities than the pristine C6N8 clusters. The ground-state 3d TMC6N7 clusters exhibit more dynamic stabilities than the pristine C6N8 clusters except for Zn. Partial of 4s orbital electrons of TM atoms is transferred to the neighbor C atoms. The V, Cr, Mn, and Fe atoms of the ground-state TMC6N7 clusters display the opposite spin to Co and Ni atoms of the ground-state TMC6N7 clusters.

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Acknowledgements

We gratefully acknowledge the financial support from the Key Fund Project of the National Science Foundation, People’s Republic of China (Grant No. 51634004), Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology LiaoNing (Grant No.USTLKFSY201711) and the Fund Project of University of Science and Technology Liaoning (Grant No.2017YY02).

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Authors and Affiliations

  1. School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, People’s Republic of China

    Zhi Li & Tao-tao Shao

  2. School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007, People’s Republic of China

    Zhen Zhao

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  1. Zhi Li
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Correspondence to Zhi Li.

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Li, Z., Zhao, Z. & Shao, Tt. First-principles calculations on the first row transition metals-substituted TMC6N7 clusters. Res Chem Intermed 46, 3097–3107 (2020). https://doi.org/10.1007/s11164-020-04137-4

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