Theoretical Insight into Sc2O@C84: Interplay between Small Cluster and Large Carbon Cage.


Very recently, a series of endohedral fullerenes Sc2O@C2n (n = 35-47) were facilely produced. However, only two of them have been further characterized so far. Theoretically, we studied another discandium oxide endohedral fullerene without any characterizations, Sc2O@C84, which is the second most-abundant species in terms of relative heights of all mass… (More)
DOI: 10.1021/acs.jpca.5b07336


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