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• W2895869444 startingPage "953" @default.
• W2895869444 abstract "Fullerene (C60) is a stable prototype system for a special class of nanomaterials. In this work, the smallest alkali metal (Li) and halogen (F) atoms were encapsulated in the C60 cage, and comparative quantum chemical calculations (QCCs) were performed on their various properties using a density functional theory approach. It was noted that the off-centre distance of Li is higher than that of F. The QCCs of the charge transfer to and from C60 were also analysed. Although charge transfer to and from the C60 cage takes place in both cases, Li@C60 becomes more polar than F@C60, suggesting a better electron-accepting nature of C60 than electron-donating behaviour. This fact is consistent with the natural bond orbital (NBO) charge on the trapped atoms and the dipole moment as well as the binding energy values of the encapsulated C60. Although the encapsulation of both atoms reduces the frontier orbital energy gap, the frontier orbital gap of Li@C60 is smaller than that of F@C60. More interestingly, the depression in the polarizability of Li@C60 is significantly large relative to that of F@C60. These findings also support the tendency of C60 to act as electron acceptor. This study provides some insights into the fundamental properties of C60 and should be helpful in designing new endofullerene complexes for a variety of applications." @default.
• W2895869444 created "2018-10-26" @default.
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• W2895869444 date "2018-01-01" @default.
• W2895869444 modified "2023-10-10" @default.
• W2895869444 title "C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60" @default.
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• W2895869444 doi "https://doi.org/10.1071/ch18391" @default.
• W2895869444 hasPublicationYear "2018" @default.
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