caa a22 4500 605513694 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2844-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2844-5 Theoretical study on monometallic cyanide cluster fullerenes MCNC74 (M=Y, Tb) [Elektronische Daten] [Xu Gao, Li-Juan Zhao, Dong-Lai Wang] 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 13C NMR spectra have also been explored to assist future experimental characterization. Springer-Verlag Berlin Heidelberg, 2015 Endohedral fullerene nationallicence IR and 13C NMR spectra nationallicence MCN@C74 nationallicence Stability nationallicence Gao Xu Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut Zhao Li-Juan Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut Wang Dong-Lai Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2844-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2844-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Xu Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut NATIONALLICENCE 700 1- Zhao Li-Juan Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut NATIONALLICENCE 700 1- Wang Dong-Lai Department of Chemistry, Anshan Normal University, 114007, Anshan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894