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Di-lanthanide encapsulated into large fullerene C100: a DFT survey |
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| Authors: | Yang Tao Zhao Xiang Nagase Shigeru |
| Affiliation: | Institute for Chemical Physics and Department of Chemistry, Xi'an Jiaotong University, Xi'an 710049, China. |
| Abstract: | Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy(2)@C(100), a D(5)-symmetric endohedral metallofullerene. |
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