title: Theoretical study on monometallic cyanide cluster fullerenes MCN@C74 (M=Y, Tb).
abstract: New monometallic cyanide cluster endohedral fullerenes MCN@C74 (M=Y, Tb) have been investigated using density functional theory. Four isomers of MCN@C74 are considered based on four lowest energy C74 (2-) isomers, namely one cage with isolated pentagons and three isomers with a pentagon-pentagon junction. The results show that the variation of the cluster size has slight influence on the structures and relative stabilities of MCN@C74. The MCN@D3h(14246)-C74 derived from the only C74 cage with the isolated pentagons are predicted to possess the lowest energy. More importantly, in MCN@D3h(14246)-C74, the encapsulated YCN or TbCN cluster is triangular, similar to the results reported on YCN@Cs(6)-C82 and TbCN@C2(5)-C82. Furthermore, IR spectra and (13)C NMR spectra have also been explored to assist future experimental characterization.
authors.affiliation: Department of Chemistry, Anshan Normal University, Anshan, 114007, China.
authors.forename: Xu
authors.initials: X
authors.lastname: Gao
authors.affiliation: Department of Chemistry, Anshan Normal University, Anshan, 114007, China.
authors.forename: Li-Juan
authors.initials: LJ
authors.lastname: Zhao
authors.affiliation: Department of Chemistry, Anshan Normal University, Anshan, 114007, China. donglaiwang@163.com.
authors.forename: Dong-Lai
authors.initials: DL
authors.lastname: Wang
keywords: Endohedral fullerene; IR and 13C NMR spectra; MCN@C74; Stability