DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry