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Dynamic motion of La atom inside the C74 (D 3h) cage: a relativistic DFT study

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Abstract

The interaction between lanthanum atom (La) and C74 (D 3h) was investigated by all-electron relativistic density function theory (DFT). With the aid of the representative patch of C74 (D 3h), we studied the interaction between C74 (D 3h) and La and obtained the interaction potential. Optimized structures show that there are three equivalent stable isomers, with La located about 1.7 Å off center. There is one transition state between every two stable isomers. According to the minimum energy pathway, the possible movement trajectory of La atoms in the C74 (D 3h) cage was explored. The calculated energy barrier for La atoms moving from the stable isomer to the transition state is 18.4 kcal mol−1. In addition, the dynamic NMR spectra of La@C74 according to the trajectory was calculated.

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Acknowledgments

Tian would like to thank National Natural Science Foundation of China (21001019) and the Fundamental Research Funds for the Central Universities (DUT12LK26). C.H. would like to thank the National Natural Science Foundation of China (Grant Nos. 21036006 and 21137001). The results were obtained on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academy of Sciences.

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

    Dongxu Tian, Suzhen Ren & Ce Hao

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  1. Dongxu Tian
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  2. Suzhen Ren
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  3. Ce Hao
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Correspondence to Ce Hao.

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Tian, D., Ren, S. & Hao, C. Dynamic motion of La atom inside the C74 (D 3h) cage: a relativistic DFT study. J Mol Model 19, 1591–1596 (2013). https://doi.org/10.1007/s00894-012-1703-x

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  • DOI: https://doi.org/10.1007/s00894-012-1703-x

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