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

  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},
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… 

Structural, Electronic, and Nonlinear Optical Properties of C66H4 and C70Cl6 Encapsulating Li and F Atoms

This work provides a strategy to improve nonlinear optical properties of C66H4 and C70Cl6, reveals the internal mechanism of the contribution from Li and F atoms to endohedral fullerene derivatives, and will contribute to the designation of endo Cathedral fullerenes derivative devices.

The Acid-Base Through-the-Cage Interaction as an Example of an Inversion in a Cage Isomerism

The calculated energies demonstrated that the systems with the HX acid outside and the NH3 base inside the cage, XH⋯NH3@C60, are more stable than their ic isomers, NH3⊯HX@C 60, by about 4–8 kcal/mol.