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The Planar Sc3NC Cluster Inside C86 and C88 Fullerenes: A Theoretical Study

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Abstract

Density functional calculations have been performed to explore the possible structures of Sc3NC@C86 and Sc3NC@C88 metallofullerenes. Ten lowest energy isomers of C866− and six lowest energy isomers of C886− are selected as possible host cages for encapsulating Sc3NC cluster. The results reveal that four IPR-obeying Sc3NC@D3(63761)-C86, Sc3NC@C2V(63751)-C86, Sc3NC@D2(81738)-C88, and Sc3NC@Cs(81735)-C88 molecules are stable both kinetically and thermodynamically. The inner Sc3NC cluster adopts a planar configuration inside the fullerene C86 and C88 cages, similar to the reported Sc3NC@Ih(7)-C80 and Sc3NC@C2(22010)-C78. Furthermore, the infrared spectra have also been explored to help future experimental characterization.

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Acknowledgements

This work was supported by Natural Science Foundation of Liaoning Province, China (No. 20180550672).

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  1. School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007, China

    Dong-Lai Wang & Qing-Ya Meng

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  1. Dong-Lai Wang
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Correspondence to Dong-Lai Wang.

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Wang, DL., Meng, QY. The Planar Sc3NC Cluster Inside C86 and C88 Fullerenes: A Theoretical Study. J Clust Sci 33, 395–401 (2022). https://doi.org/10.1007/s10876-021-01977-x

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