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Jun Li, Hongcun Bai, Nini Yuan, Yuhua Wu, Yujia Ma, Ping Xue and Yongqiang Ji Density functional theory studies of Si36H36 and C36H36 nanocages International Journal of Quantum Chemistry 114

Article first published online: 28 FEB 2014 | DOI: 10.1002/qua.24655

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Unlike hydrogenated fullerene-[20] and [60] cages, none of Si36H36 and C36H36 exhibits a perfect spherical shape. The adjacent pentagons rule is invalid in the determination of the relative stability of Si36H36 and C36H36 nanocages. Small cages always give large energy gaps for carbon and silicon hydrides due to the quantum conferment effect. The lowest unoccupied molecular orbital of C36H36 is mainly distributed in the inner space of the cage, indicating the possibility to host metal atoms.

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