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• W2077276064 abstract "In order to extend the knowledge of endohedral dimetallofullerenes, the electronic structures and properties of Sc2@C84 are investigated as a typical example by means of ab initio calculations. The electronic structure is formally described as (Sc2+)2C844− as a result of the transfer of almost four electrons from Sc2 to C84. It is suggested that the resultant two Sc2+ dications are strongly bound to the double bonds and hexagonal rings in the most abundant D2d and D2 isomers of C84, respectively, with long Sc-Sc distances." @default.
• W2077276064 created "2016-06-24" @default.
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• W2077276064 date "1994-12-01" @default.
• W2077276064 modified "2023-10-10" @default.
• W2077276064 title "Theoretical study of the dimetallofullerene Sc2@C84" @default.
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• W2077276064 doi "https://doi.org/10.1016/0009-2614(94)01261-x" @default.
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