Skip to main content
SpringerLink
Log in

Physics and Chemistry of Fullerenes from ab initio Molecular Dynamics

  • Chapter
Physics and Chemistry of the Fullerenes

Part of the book series: NATO ASI Series ((ASIC,volume 443))

Abstract

A short review of the application of the ab initio molecular dynamics Car-Parrinello method to the study of fullerenes and fullerides is presented. Some examples are discussed with emphasis on those physical and chemical aspects where new insight has been gained.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 39.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 54.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).

    Article  ADS  Google Scholar 

  2. W. Kohn and P. Vashishta, in Theory of the Inhomogeneous Gas, S. Lundqvist and N.H. March (eds.) ( Plenum, New York, 1983 ) pp. 79–147.

    Google Scholar 

  3. R.O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689–746 (1989).

    Article  ADS  Google Scholar 

  4. See e.g. G. Galli and M. Parrinello, in Proc. NATO Advanced Study Institute on Computer Simulation in Materials Science: Interatomic Potentials, Simulation Techniques and Applications, Aussois, France, 1991, M. Meyer and V. Pontikis (eds.), (Kluwer Academic Publishers, Dordrecht, 1991), NATO ASI Series E: Applied Sci., Vol. 205, pp. 283–304.

    Google Scholar 

  5. W. Andreoni, D. Scharf and P. Giannozzi, Chem. Phys. Lett. 173, 449 (1990).

    Article  ADS  Google Scholar 

  6. S. Froyen, S.G. Louie and M.L. Cohen, Phys. Rev. B 26 1738 (1982).

    Article  ADS  Google Scholar 

  7. Springer-Verlag, Berlin Heidelberg, 1993), Springer Series in Solid-State Sciences, Vol. 117, pp. 85–92.

    Google Scholar 

  8. M. Häiser, J. Almlöf, and G.E. Scuseria, Chem. Phys. Lett. 181, 497 (1991).

    Article  ADS  Google Scholar 

  9. M. Hïiser, J. Almlöf, and G.E. Scuseria, Chem. Phys. Lett. 181, 497 (1991).

    Article  ADS  Google Scholar 

  10. J. Kohanoff, W. Andreoni and M. Parrinello, Phys. Rev. B 46, 3671 (1992).

    Article  ADS  Google Scholar 

  11. J. VanHove, Phys. Rev. 45, 249 (1954).

    Article  MathSciNet  ADS  Google Scholar 

  12. A.K. Soper, W.I.F. David, D.S. Sivia, T.J.S. Dennis, J.P. Hare and K. Prassides, J. Phys.: Condensed Matter 4, 6087 (1992).

    Article  ADS  Google Scholar 

  13. A.V. Nikolaev, T.J.S. Dennis, K. Prassides and A.K. Soper (unpublished).

    Google Scholar 

  14. G. Onida, W. Andreoni, J. Kohanoff and M. Parrinello, Chem. Phys. Lett. (in press).

    Google Scholar 

  15. A.K. Abdul—Sada, R. Taylor, J.P. Hare and H.W. Kroto, J. Chem. Soc. Chem. Commun., 1423 (1990);

    Google Scholar 

  16. J.R. Salem, R.D. Johnson, G. Meijer and D.S. Bethune, J. Am. Chem. Soc. 113, 3619 (1991).

    Article  Google Scholar 

  17. G. Roth and P. Adelmann, J. Physique 12, 1541 (1992).

    Google Scholar 

  18. D.R. McKenzie, C.A. Davis, D.J.H. Cockayne, D.A. Muller and A.M. Vassallo, Nature 355, 622 (1992).

    Article  ADS  Google Scholar 

  19. C. Christides, A.V. Nikolaev, T.J.S. Dennis, K. Prassides, F. Negri, G. Orlandi and F. Zerbetto, J. Phys. Chem. 97, 3461 (1993).

    Article  Google Scholar 

  20. J.P. Hare, J. Dennis, H.W. Kroto, R. Taylor, A.W. Allal, S. Balm and D.R.M. Walton, J. Chem. Soc. Chem. Commun. 1, 412 (1991).

    Article  Google Scholar 

  21. D.S. Bethune, G. Meijer, W.C. Tang, H.J. Rosen, W.G. Golden, H. Seki, C.A. Brown and M.S. de Vries, Chem. Phys. Lett. 179, 181 (1991).

    Article  ADS  Google Scholar 

  22. T.J. Dennis, J.P. Hare, H.W. Kroto, R. Taylor, D.R.M. Walton and P.J. Hendra, Spectrochimica Acta 47 A, 1289 (1991).

    Google Scholar 

  23. R. Meilunas, R.P.H. Chang, S. Liu, M. Jensen, and M.M. Kappes, J. Appl. Phys. 70, 5128 (1991).

    Article  ADS  Google Scholar 

  24. R.A. Jishi, M.S. Dresselhaus, G. Dresselhaus, Kai-An Wang, P. Zhou, A.M. Rao and P.C. Eklund, Chem. Phys. Lett. 206, 187 (1993).

    Article  ADS  Google Scholar 

  25. W. Andreoni, F. Gygi and M. Parrinello, Chem. Phys. Lett. 189, 241 (1992).

    Article  ADS  Google Scholar 

  26. B.P. Feuston, W. Andreoni, M. Parrinello and E. Clementi, Phys. Rev. B 44, 4056 (1991).

    Article  ADS  Google Scholar 

  27. Note that the frequencies reported in Ref. (10) (Table I) must be multiplied by a factor of 1.06. We had neglected the fact that in the calculations of the dynamics of the Cg0molecule we had used a relatively high value of the “electronic mass” µ,i.e. the fictitious parameter associated with the electronic variables in the Car-Parrinello Lagrangian. This effect reduced all vibrational frequencies by a factor of (1 + 4I Ek/3M)1/2 = 1.06, where Eh is the electronic energy per atom and M is the bare ionic mass. This correction has been included in the most recent report (see Table I of Ref. (14)).

    Google Scholar 

  28. P.C. Eklund, O. Zhou, K.A. Wang, M.S. Dresselhaus and G. Dresselhaus, J. Phys. Chem. Solids 53, 1391 (1992), and references therein.

    Google Scholar 

  29. I thank Kosmas Prassides for providing me with the necessary information.

    Google Scholar 

  30. W. Andreoni, P. Giannozzi and M. Parrinello (to be published).

    Google Scholar 

  31. W. Andreoni, F. Gygi and M. Parrinello, Phys. Rev. Lett. 68, 823 (1992).

    Article  ADS  Google Scholar 

  32. W. Andreoni, F. Gygi and M. Parrinello, Phys. Rev. Lett. 68, 823 (1992).

    Article  ADS  Google Scholar 

  33. O. Zhou, J.E. Fischer, N. Coustel, S. Kycia, O. Zhu, A.R. McGhie, W.J. Romanow Jr., J.P. McCauley Jr., A.B. Smith and D. Cox, Nature 351, 6326 (1991).

    Article  Google Scholar 

  34. M.J. Rosseinsky, D.W. Murphy, R.M. Fleming, R. Tycko, A.P. Ramirez, T. Siegrist, G. Dabbagh and S.E. Barrett, Nature 356, 416 (1992).

    Article  ADS  Google Scholar 

  35. J. Kohanoff, W. Andreoni and M. Parrinello, Chem. Phys. Lett. 198, 472 (1992).

    Article  ADS  Google Scholar 

  36. J.L. Martins and N. Trouiller, Phys. Rev. B 46, 1766 (1992).

    Article  ADS  Google Scholar 

  37. S.C. Erwin, in: Buckminsterfullerenes, W.E. Billups and M.A. Ciufolini (eds.), (VCH Publishers, New York, 1993), p0. 217ff.

    Google Scholar 

  38. K. Holczer and R.L. Whetten, Carbon 30, 1261–1276 (1992).

    Article  Google Scholar 

  39. D.W. Murphy, M.J. Rosseinsky, R.M. Fleming, R. Tycko, A.P. Ramirez, R.C. Haddon, T. Siegrist, G. Dabbagh, J.C. Tully and R.E. Walstedt J. Phys. Chem. Solids 53, 1321–1332 (1992).

    Article  ADS  Google Scholar 

  40. C. Gu, F. Stepniak, D.M. Poirier, M.B. Jost, P.J. Benning, Y. Chen, R.T. Ohno, J.L. Martins, J.H. Weaver, J. Fure and R.E. Smalley, Phys. Rev. B 45, 6348 (1991)

    Article  ADS  Google Scholar 

  41. D.M. Poirier, T.R. Ohno, G.H. Kroll, P.J. Benning, F. Stepniak, J.H. Weaver, L.P.F. Chibante and R.E. Smalley, ibid. 47, 9870 (1993).

    Google Scholar 

  42. E.L. Shirley and S.G. Louie, Phys. Rev. Lett. 71, 133 (1993).

    Article  ADS  Google Scholar 

  43. D.S. Bethune, R.D. Johnson, J.R. Salem, M.S. deVries and C.S. Yannoni, Nature 365, 123 (1993).

    Article  ADS  Google Scholar 

  44. K. Kikuchi, S. Suzuki, Y. Nakao, N. Nakahara, T. Wakabayashi, H. Shiromaru, K. Saito, I. Ikemoto and Y. Achiba, Chem. Phys. Lett. 216, 67 (1993).

    Article  ADS  Google Scholar 

  45. K. Kikuchi, S. Suzuki, Y. Nakao, N. Nakahara, T. Wakabayashi, H. Shiromaru, K. Saito, I. Ikemoto and Y. Achiba, Chem. Phys. Lett. 216, 67 (1993).

    Article  ADS  Google Scholar 

  46. R. Beyers, C-H. Klang, R.D. Johnson, J.R. Salem, M.S. de Vries, C.S. Yannoni, D.S. Bethune, H.C. Dorn, P. Burbanik, K. Harich and S. Stevenson (preprint).

    Google Scholar 

  47. A. Rosén and B. Wastberg, J. Am. Chem. Soc. 110, 8701 (1988);

    Article  Google Scholar 

  48. A.H.H. Chang, W.C. Elmer and R.M. Pitzer, J. Chem. Phys. 94, 5004 (1991)

    Article  ADS  Google Scholar 

  49. J. Ciolowski and E.D. Fleischmann, ibid. 94, 3730 (1991).

    Google Scholar 

  50. J. Ciolowski and E.D. Fleischmann, ibid. 94, 3730 (1991).

    Google Scholar 

  51. W. Andreoni, K.E. Laasonen and M. Parrinello (to be published).

    Google Scholar 

  52. K. Laasonen, W. Andreoni and M. Parrinello, Science 258, 1916 (1992).

    Article  ADS  Google Scholar 

  53. D.M. Poirier, M. Knopfer, J.H. Weaver, W. Andreoni, K.E. Laasonen, M. Parrinello, D.S. Bethune, K. Kikuchi and Y. Achiba, Phys. Rev. B (submitted).

    Google Scholar 

  54. R.D. Johnson, M.S. de Vries, J. Salem, D.S. Bethune and C.S. Yannoni, Nature 355, 239 (1992).

    Google Scholar 

  55. J.H. Weaver, Y. Chan, G.H. Kroll, C.M. Jin, T.R. Ohno, R.E. Haufler, T. Guo, J.M. Alford, J.J. Conceicao, L.P.F. Chibante, A. Jain, G. Palmer and R.E. Smalley, Chem. Phys. Lett. 190, 460 (1993).

    Article  ADS  Google Scholar 

  56. C. Yeretzian, J.B. Wiley, K. Holczer, T. Su, S. Nguyen, R.B. Kaner and R.L. Whetten, J. Phys. Chem. 97, 10097 (1993).

    Article  Google Scholar 

  57. C. Yeretzian, J.B. Wiley, K. Holczer, T. Su, S. Nguyen, R.B. Kaner and R.L. Whetten, J. Phys. Chem. 97, 10097 (1993).

    Article  Google Scholar 

  58. Y. Yoshinari, H. Alloul, G. Kriza and K. Holczer, Phys. Rev. Lett. 71, 2413 (1993).

    Article  ADS  Google Scholar 

  59. R. Taylor, G. J. Langley, H.W. Kroto and D.R.M. Walton, Nature 366, 728 (1993).

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. IBM Research Division, Zurich Research Laboratory, 8803, Rüschlikon, Switzerland

    Wanda Andreoni

Authors
  1. Wanda Andreoni
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. School of Chemistry and Molecular Sciences, University of Sussex, Falmer, Brighton, UK

    Kosmas Prassides

Rights and permissions

Reprints and permissions

Copyright information

© 1994 Springer Science+Business Media Dordrecht

About this chapter

Cite this chapter

Andreoni, W. (1994). Physics and Chemistry of Fullerenes from ab initio Molecular Dynamics. In: Prassides, K. (eds) Physics and Chemistry of the Fullerenes. NATO ASI Series, vol 443. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0984-0_10

Download citation

  • DOI: https://doi.org/10.1007/978-94-011-0984-0_10

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4426-4

  • Online ISBN: 978-94-011-0984-0

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation