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We have performed first principles density functional theory method simulations on electronic structures of B, N, Co, P, and Bi doped C60 solids. Our electronic structure simulations show that boron, phosphorous, and cobalt doped face-centered cubic (FCC) C60 solids have the electronic structures of n-type semiconductors. Nitrogen doped FCC C60 solid has an electronic structure similar to those of a p-type semiconductor. P doped C60 is a potential good candidate in thermoelectric application. For Bi doped C60, a transformation from n-type to p-type semiconductor and gradually to metal, which corresponding to the Bi:C60 dopant ratio at 1:60, 2:60, and 3:60, respectively, can be seen from our electronic density of states (DOS) analysis. There are volume contraction and charge transfer increasing in the 2:60 of Bi doped C60 results compared with those of 1:60 Bi doped C60 case. The charge transfer at a tetrahedral site is as three times larger as that of octahedral site. For the concentration of Bi doped C60 higher than 3:60, the system is expected to be a superconductor.

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  1. Kroto, H.W., Heath, J.R., O’Brien, S.C., Curl, R.F., Smalley, R.E.: Nature 318, 162 (1985)

    Article  ADS  Google Scholar 

  2. Spurlin, T.A., Gewirth, A.A.: Nano Lett. 7, 531 (2007)

    Article  ADS  Google Scholar 

  3. Baowan, D., Thamwattana, N., Hill, J.M.: Phys. Rev. B 76, 155411 (2007)

    Article  ADS  Google Scholar 

  4. Wang, Q.: Carbon 47, 507 (2009)

    Article  Google Scholar 

  5. Saito, S., Oshiyama, A.: Phys. Rev. Lett. 66, 2637 (1991)

    Article  ADS  Google Scholar 

  6. Hebard, A.F., Rosseinsky, M.J., et al.: Nature 350, 600 (1991)

    Article  ADS  Google Scholar 

  7. Rosseinsky, M.J., Ramirez, A.P., et al.: Phys. Rev. Lett. 66, 2830 (1991)

    Article  ADS  Google Scholar 

  8. Haddon, R.C., Hebard, A.F., et al.: Nature 350, 320 (1991)

    Article  ADS  Google Scholar 

  9. Ching, W.Y., Huang, M.Z., Xu, Y.N., Harter, W.G., Chan, F.T.: Phys. Rev. Lett. 67, 2045 (1991)

    Article  ADS  Google Scholar 

  10. Xu, Y.N., Huang, M.Z., Ching, W.Y.: Phys. Rev. B 44, 13171 (1991)

    Article  ADS  Google Scholar 

  11. Xu, Y.N., Huang, M.Z., Ching, W.Y.: Phys. Rev. B 46, 4241 (1992)

    Article  ADS  Google Scholar 

  12. Saito, S., Oshiyama, A.: Solid State Commun. 83, 107 (1992)

    Article  ADS  Google Scholar 

  13. Kortan, A.R., Kopylov, N., Glarum, S., Gyorgy, E.M., Ramirez, A.P., Fleming, R.M., Thiel, F.A., Haddon, R.C.: Nature 355, 529 (1992)

    Article  ADS  Google Scholar 

  14. Kresse, G., Joubert, D.: Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

  15. Blöchl, P.E.: Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  16. Kresse, G., Hafner, J.: Phys. Rev. B 47, 558 (1993)

    Article  ADS  Google Scholar 

  17. Kresse, G., Furthmüller, J.: Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  18. Kresse, G., Furthmüller, J.: Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  19. VASP manual. See website (2003)

  20. Bader, R.F.W.: Atoms in Molecules—A Quantum Theory. Oxford University Press, Oxford (1990)

    Google Scholar 

  21. Zhao, G.L., Yang, S., Bagayoko, D., Tang, J., Wang, Z.J.: Diam. Relat. Mater. 17, 749 (2008)

    Article  Google Scholar 

  22. Wang, W., Wang, Z., Tang, J., Yang, S., Jin, H., Zhao, G., Li, Q.: J. Renew. Sustain. Energy 1, 023104 (2009)

    Article  Google Scholar 

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Correspondence to Shizhong Yang.

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Yang, S., Guo, S., Bai, S. et al. Doped C60 Study from First Principles Simulation. J Supercond Nov Magn 23, 877–880 (2010).

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