Add time:08/08/2019         Source:sciencedirect.com

Very recently, two novel monometallic cluster fullerenes [email protected]s(6)–C82 and [email protected]2(5)–C82 are prepared and characterized, respectively. Inspired by these findings, the possibility of encapsulating MCN (M = Sc, Y) cluster in the C76 fullerene has been performed using density functional theory. Six isomers of [email protected]76 are considered based on six lowest energy C762− isomers. The results show that two non-IPR [email protected]2v(19,138)–C76 and [email protected]1(17,459)–C76 present excellent thermodynamic stability with very small energy differences. Significantly, in both the structures, the entrapped MCN cluster is linear, but not triangular. This is different from the results reported on [email protected]s(6)–C82 and [email protected]2(5)–C82. Furthermore, IR spectra and 13C NMR spectra have also been explored to assist future experimental characterization.

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