C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60

@article{Srivastava2018C60AE,
  title={C60 as Electron Acceptor and Donor: A Comparative DFT Study of Li@C60 and F@C60},
  author={Ambrish Kumar Srivastava and Sarvesh Kumar Pandey and Anoop Kumar Pandey and Neeraj Misra},
  journal={Australian Journal of Chemistry},
  year={2018},
  volume={71},
  pages={953-956}
}
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… 

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