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• W2531625897 endingPage "03DD03" @default.
• W2531625897 startingPage "03DD03" @default.
• W2531625897 abstract "Abstract The structures and electronic states of alkyl-radical-functionalized C 20 fullerenes (denoted by C 20 –R) have been investigated using density functional theory (DFT). The different alkyl radicals investigated were methyl, ethyl, propyl, and butyl radicals. The DFT calculation indicated that the alkyl radical binds to the carbon atom of C 20 in the on-top site, thus forming a strong C–C single bond. The binding energies of the alkyl radicals to C 20 were calculated to be 83.9–86.6 kcal/mol at the CAM-B3LYP/6-311G(d,p) level. The electronic states of the C 20 –R complex are discussed on the basis of the theoretical results." @default.
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• W2531625897 date "2016-01-19" @default.
• W2531625897 modified "2023-09-23" @default.
• W2531625897 title "Electronic states of alkyl-radical-functionalized C₂₀ fullerene using density functional theory" @default.
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• W2531625897 doi "https://doi.org/10.7567/jjap.55.03dd03" @default.
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