Skip to main content
SpringerLink
Log in

Ab initio calculations of structure and stability of small boron nitride clusters

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

Clusters of boron nitride BxNx (x = 1–4, 12, 15, 30) were investigated by the Hartree-Fock and density functional methods using the 6-31G* basis. It was found that linear, cyclic, and shell structures are stable against minor deformations of the BxNx cluster. Inclusion of electron correlation in calculation markedly changes the electron density distribution and the structure of the clusters.

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. M. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes, Academic Press, New York (1996).

    Google Scholar 

  2. H. W. Kroto, J. R. Heath, S. C. O’Brien, et al., Nature, 318, 162/163 (1985).

    Article  Google Scholar 

  3. S. Iijima, ibid., 354, 56–58 (1991).

    Article  CAS  Google Scholar 

  4. A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B, 49, 5081–5084 (1994).

    Article  CAS  Google Scholar 

  5. X. Blase, A. Rubio, S. G. Louie, et al., Europhys. Lett., 28, 335–340 (1994).

    CAS  Google Scholar 

  6. P. Gleize, M. C. Schouler, P. Gadelle, et al., J. Mater. Sci., 29, 1575–1580 (1994).

    Article  CAS  Google Scholar 

  7. N. G. Chopra, R. J. Luyken, K. Cherrey, et al., Science, 269, 966/967 (1995).

    Article  Google Scholar 

  8. A. Loiseau, F. Willaime, N. Demoncy, et al., Phys. Rev. Lett., 76, 4737–4740 (1996).

    Article  CAS  Google Scholar 

  9. A. Zettl, Adv. Mater., 8, 443–445 (1996).

    Article  CAS  Google Scholar 

  10. I. Narita and T. Oku, Diamond Relat. Mater., 12, 1146–1150 (2003).

    Article  CAS  Google Scholar 

  11. F. L. Deepak, C. P. Vinod, K. Mukhopadhyay, et al., Chem. Phys. Lett., 353, 345–352 (2002).

    Article  CAS  Google Scholar 

  12. O. R. Lourie, C. R. Joncs, B. M. Bartlett, et al., Chem. Mater., 12, 1808–1810 (2000).

    Article  CAS  Google Scholar 

  13. N. G. Chopra, R. J. Luyken, K. Cherrey, et al., Science, 269, 966/967 (1995).

    Article  Google Scholar 

  14. F. Jensen and H. Toftlund, Chem. Phys. Lett., 201, 89–96 (1993).

    Article  CAS  Google Scholar 

  15. I. Silaghi-Dumitrescu, F. Lara-Ochoa, P. Bishof, et al., J. Mol. Struct. (Theochem), 367, 47–64 (1996).

    Article  CAS  Google Scholar 

  16. I. V. Stankevich, A. L. Chistyakov, and E. G. Galperin, Izv. Akad. Nauk, Ser. Khim., 10, 1712–1714 (1993).

    Google Scholar 

  17. I. V. Stankevich, A. L. Chistyakov, E. G. Galperin, et al., Zh. Strukt. Khim., 36, 976–982 (1995).

    CAS  Google Scholar 

  18. S. S. Alexandre, M. S. Mazzoni, and H. Chacham, Appl. Phys. Lett., 75, 61–63 (1999).

    Article  CAS  Google Scholar 

  19. V. V. Pokropivny, V. V. Skorokhod, A. V. Kurdyumov, et al., J. Solid State Chem., 154, 214–222 (2000).

    Article  CAS  Google Scholar 

  20. P. W. Fowler, K. M. Rogers, G. Seifert, et al., Chem. Phys. Lett., 299, 359–367 (1999).

    Article  CAS  Google Scholar 

  21. X. Blasé, A. De Vita, J.-C. Charlier, et al., Phys. Rev. Lett., 80, No. 8, 1666–1669 (1998).

    Article  Google Scholar 

  22. G. Seifert, P. W. Fowler, D. Mitchell, et al., Chem. Phys. Lett., 268, 352–358 (1997).

    Article  CAS  Google Scholar 

  23. D. M. Sheichenko, A. V. Pokropivny, and V. V. Pokropivny, Semicond. Phys., Quant. Electron. Optoelectron., 3, No. 4, 545–549 (2000).

    CAS  Google Scholar 

  24. M. E. Zandler, E. C. Behram, M. B. Arrasmith, et al., J. Mol. Struct. (Theochem), 362, 215–224 (1996).

    Article  CAS  Google Scholar 

  25. H.-S. Wu, X.-Y. Cui, and X.-H. Xu, ibid., 717, 107–109 (2005).

    Article  CAS  Google Scholar 

  26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision B.03, Gaussian Inc., Pittsburgh, PA (2003).

    Google Scholar 

  27. S. H. Vosko, L. Wilk, and M. Nusair, Canad. J. Phys., 58, 1200–1211 (1980).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo

    M. A. Mileev, S. M. Kuzmin & V. I. Parfenyuk

Authors
  1. M. A. Mileev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. S. M. Kuzmin
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. V. I. Parfenyuk
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Original Russian Text Copyright © 2006 by M. A. Mileev, S. M. Kuzmin, and V. I. Parfenyuk

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 6, pp. 1028–1033, November–December, 2006.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Mileev, M.A., Kuzmin, S.M. & Parfenyuk, V.I. Ab initio calculations of structure and stability of small boron nitride clusters. J Struct Chem 47, 1016–1021 (2006). https://doi.org/10.1007/s10947-006-0420-7

Download citation

  • Received:

  • Revised:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10947-006-0420-7

Keywords

Search

Navigation