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J Mol Model. 2013 Oct;19(10):4521-7. doi: 10.1007/s00894-013-1958-x. Epub 2013 Aug 14.

The dynamic motion of a M (M = Ca, Yb) atom inside the C₇₄ (D₃h) cage: a relativistic DFT study.

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State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, 116024, People's Republic of China.


The interaction between M (M = Ca, Yb) atom and C74 (D 3h) has been investigated by all electron relativistic density function theory. With the aid of the representative patch of C74 (D 3h), we studied the interaction between C74 (D 3h) and M (M = Ca, Yb) atom and obtained the interaction potential. Optimized structures show that there are three equivalent stable isomers and there is one transition state between every two stable isomers. According to the minimum energy pathway, the possible movement trajectory of M (M = Ca, Yb) atom in the C74 (D 3h) cage is explored. The calculated energy barrier for Yb atoms moving from the stable isomer to the transition state is 10.4 kcal mol(-1) and the energy barrier for Ca atoms is 6.1 kcal mol(-1). The calculated NMR spectra of M@C74 (M = Ca, Yb) are in good agreement with the experimental data. There are nine lines in the spectra: one 1/6 intensity signal, four half intensity signals and four full intensity signals.

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