Li-Filled, B-Substituted Carbon Clathrates.

  title={Li-Filled, B-Substituted Carbon Clathrates.},
  author={Tao Zeng and Roald Hoffmann and Reinhard Nesper and Neil W. Ashcroft and Timothy A Strobel and Davide M Proserpio},
  journal={Journal of the American Chemical Society},
  volume={137 39},
Inside the cages of hypothetical carbon clathrates there is precious little room, even for the smallest atoms, such as Li-unless it is the Li(+) ion that is inserted, in which case a compensating negative charge should be distributed over the carbon cage. The hypothesis explored in this paper is that Li insertion can be achieved with appropriate B substitution within the framework. The resulting structures of 2Li@C10B2 (Clathrate VII), 8Li@C38B8 (Clathrate I), 7Li@C33B7 (Clathrate IV), 6Li… CONTINUE READING