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 |
| _version_ | 1819115083273338880 |
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| author | Zhao Run-Ning Chen Rui Lin Fan Sun Zhen-Wu |
| author_facet | Zhao Run-Ning Chen Rui Lin Fan Sun Zhen-Wu |
| author_sort | Zhao Run-Ning |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T04:55:33Z |
| format | Article |
| id | doaj.art-e27d1a296c5e44f28ff36a41f433cadd |
| institution | Directory Open Access Journal |
| issn | 0792-1241 2191-0219 |
| language | English |
| last_indexed | 2024-12-22T04:55:33Z |
| publishDate | 2019-06-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Main Group Metal Chemistry |
| spelling | doaj.art-e27d1a296c5e44f28ff36a41f433cadd2022-12-21T18:38:23ZengDe GruyterMain Group Metal Chemistry0792-12412191-02192019-06-01421819310.1515/mgmc-2019-0009The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigationZhao Run-Ning0Chen Rui1Lin Fan2Sun Zhen-Wu3Institute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai201306, People’s Republic of ChinaInstitute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai201306, People’s Republic of ChinaInstitute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai201306, People’s Republic of ChinaInstitute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai201306, People’s Republic of ChinaGeometry 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.https://doi.org/10.1515/mgmc-2019-0009ab initio calculationstabilitiesgeometriescagestransition metal |
| spellingShingle | Zhao Run-Ning Chen Rui Lin Fan Sun Zhen-Wu The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation Main Group Metal Chemistry ab initio calculation stabilities geometries cages transition metal |
| title | The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation |
| title_full | The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation |
| title_fullStr | The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation |
| title_full_unstemmed | The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation |
| title_short | The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation |
| title_sort | stabilities and geometries of re encapsulated sin n 16 20 24 28 32 36 and 40 clusters a computational investigation |
| topic | ab initio calculation stabilities geometries cages transition metal |
| url | https://doi.org/10.1515/mgmc-2019-0009 |
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