| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5380890 | Chemical Physics Letters | 2014 | 4 Pages |
Abstract
Sc2S@C80 has been detected but not been isolated and characterized. DFT calculations demonstrate that Sc2S prefers to be encapsulated inside D5h-C80 and C2v-C80, and the two lowest-energy isomers of Sc2S@C80 may coexist in the soot. The calculations reveal that Sc2S@C80 may have different properties from those usual C80-based metallofullerenes.
Related Topics
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Authors
Li-Hua Gan, Dan Lei, Chong Zhao, Xiao Guo,