Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium
A highly symmetrical core–shell Ih B12@Mg20C12 structure containing icosahedral B12 motif has been proposed in the framework of density functional theory. The core–shell B12@Mg20C12 structure has good kinetic and thermodynamic stability, which is verified by vibrational frequency analysis and molecu...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-05-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723001833 |