The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation
Geometry optimization of the mixed SinRe (n=12, 16, 20, 24, 28, 32, 36, and 40) cages with doublet, quartet, and sextet spin configurations is carried out systematically at the UHF/LanL2DZ level. Equilibrium structures, total energies, and stabilities of Re@Sin cages are presented and discussed. The...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2019-06-01
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| Series: | Main Group Metal Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/mgmc-2019-0009 |
| Summary: | Geometry optimization of the mixed SinRe (n=12, 16, 20, 24, 28, 32, 36, and 40) cages with doublet, quartet, and sextet spin configurations is carried out systematically at the UHF/LanL2DZ level. Equilibrium structures, total energies, and stabilities of Re@Sin cages are presented and discussed. The calculated results show that all Re@Sin cages of highest symmetry undergo slight distortion into much more stable structures of lower symmetry. The Re atom in the Re@Sin (n=12, 16, 20, 24, 28, 32, 36, and 40) cages deviates from the cage center site of Sin fullerenes. Charge-transfer between Re and Si atoms makes a contribution to the stability of the Sin fullerenes; In addition, the relative stability is discussed, the most stable geometry is assigned. |
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| ISSN: | 0792-1241 2191-0219 |