Structures and properties of metal oxide cluster fullerene Sc2O2@C80
| Autor: | Wen-Juan Zhao, Li-Hua Gan, Hui Xu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Fullerene
010304 chemical physics Oxide General Physics and Astronomy Infrared spectroscopy 010402 general chemistry 01 natural sciences 0104 chemical sciences Metal chemistry.chemical_compound chemistry Chemical physics visual_art 0103 physical sciences Metallofullerene visual_art.visual_art_medium Cluster (physics) Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics. 523:179-182 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/j.chemphys.2019.04.017 |
| Popis: | In order to study the structure and properties of metallofullerene Sc2O2@C80, the isomers of Sc2O2@C80 were screened by systematic density functional theory calculations. The calculations show that the energy order of Sc2O2@C80 changes remarkably compared with their corresponding empty cages and the two lowest-energy isomers are Sc2O2@C80:31918 and Sc2O2@C80:31921. Structural analysis demonstrates that the encaged Sc2O2 cluster is an irregular square, remarkably different from those of Sc2C2@Cn with similar encaged clusters. The relative concentration of Sc2O2@C80 at temperature from 0 to 5000 K was evaluated and the results show that the first two favored isomers can exist at high temperature. IR spectra of the two most favored isomers are simulated. These results can provide help for the experimental determination of Sc2O2@C80 in the future. |
| Databáze: | OpenAIRE |
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