One-dimensional polyhedral chain of ThCl6 encapsulated within single-walled carbon nanotubes
Using density functional theory together with dispersion correction, we optimize geometries and calculate encapsulation energies, charge transfer, and electronic structures of a one-dimensional ThCl6 chain encapsulated within single-walled carbon nanotubes. The optimized structures are in agreement...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2021-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0051200 |