Linear monometallic cyanide cluster fullerenes ScCN@C76 and YCN@C76: A theoretical prediction

Very recently, two novel monometallic cluster fullerenes YCN@Cs(6)–C82 and TbCN@C2(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 MCN@C76 are considered based on six lowest energy C762− isomers. The results show that two non-IPR MCN@C2v(19,138)–C76 and MCN@C1(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 YCN@Cs(6)–C82 and TbCN@C2(5)–C82. Furthermore, IR spectra and 13C NMR spectra have also been explored to assist future experimental characterization.