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… (More)
DOI: 10.1007/s00894-015-2844-5

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@article{Gao2015TheoreticalSO, title={Theoretical study on monometallic cyanide cluster fullerenes MCN@C74 (M=Y, Tb).}, author={Xu Gao and Li-juan Zhao and Dong-Lai Wang}, journal={Journal of molecular modeling}, year={2015}, volume={21 11}, pages={295} }