Monometallic cyanide cluster fullerene YCN@C78: A theoretical prediction |
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| Authors: | Li‐Juan Zhao Dong‐Lai Wang |
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| Affiliation: | Department of Chemistry, Anshan Normal University, Anshan, China |
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| Abstract: | Stimulated by the recent experimental success in production and characterization of YCN@Cs(6)‐C82, the possibility of encapsulating YCN cluster in the C78 fullerene has been performed using density functional theory. Six isomers of YCN@C78 are considered based on six lowest energy C782? isomers. The results reveal that YCN@D3h(24109)‐C78 and YCN@C2v(24107)‐C78, both of which satisfy the isolated‐pentagon rule, present excellent thermodynamic stability with very small energy differences. Moreover, the large HOMO‐LUMO gaps (1.55 and 1.47 eV for YCN@D3h(24109)‐C78 and YCN@C2v(24107)‐C78, respectively) indicate their high kinetic stabilities. Significantly, in both the structures, the encapsulated YCN cluster is triangular, similar to the cases of YCN@Cs(6)‐C82 and TbCN@C2(5)‐C82. In addition, electronic absorption spectra, infrared spectra, and 13C nuclear magnetic resonance spectra of two stable structures have also been explored to further disclose the molecular structures and properties. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | endohedral fullerene YCN@C78 stability UV‐vis‐NIR IR 13C NMR spectra |
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