Skip to main content
SpringerLink
Log in

Theoretical prediction of novel ultrafine nanowires formed by Si12C12 cage-like clusters

  • Regular Article
  • Published:
The European Physical Journal D Aims and scope Submit manuscript

Abstract

Using density functional theory calculations, we predict that novel SiC ultrafine nanowires can be produced via the coalescence of stable Si12C12 clusters. For the isolated Si12C12 clusters, we find that the cage-like structure with a distinct segregation between Si and C atoms is energetically more favourable than the fullerene-like structure with alternating Si-C bonds. Via the coalescence of Si12C12 clusters, three novel stable nanowires have been characterised. The band structure reveals that these nanowires are semiconductors with narrow gap, indicating that they may be used as infrared detectors and thermoelectrics.

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. P. Melinon, B. Masenelli, F. Tournus, A. Perez, Nat. Mater. 6, 480 (2007)

    Article  ADS  Google Scholar 

  2. A.K. Ray, M.N. Huda, J. Comput. Theor. Nanosci. 3, 315 (2006)

    Google Scholar 

  3. J.Y. Fan, X.L. Wu, P.K. Chu, Prog. Mater. Sci. 51, 983 (2006)

    Article  Google Scholar 

  4. K. Zekentes, K. Rogdakis, J. Phys. D 44, 133001 (2011)

    Article  ADS  Google Scholar 

  5. M.J. Kumar, M.A. Reed, G. Amaratunga, G.M. Cohen, D.B. Janes, C.M. Lieber, M. Meyyappan, L.-E. Wernersson, K.L. Wang, R.S. Chau, T.I. Kamins, M. Lundstrom, B. Yu, C. Zhou, IEEE Trans. Electron Devices 55, 2813 (2008)

    Article  ADS  Google Scholar 

  6. Y. Zhang, T. Ichihashi, E. Landree, F. Nihey, S. Iijima, Science 285, 1719 (1999)

    Article  Google Scholar 

  7. H. Dai, E.W. Wong, Y.Z. Lu, S.S. Fan, C.M. Lieber, Nature 375, 769 (1995)

    Article  ADS  Google Scholar 

  8. X.H. Sun, C.P. Li, W.K. Wong, N.B. Wong, C.S. Lee, S.T. Lee, B.K. Teo, J. Am. Chem. Soc. 124, 14464 (2002)

    Article  Google Scholar 

  9. S.N. Khanna, P. Jena, Phys. Rev. Lett. 69, 1664 (1992)

    Article  ADS  Google Scholar 

  10. M. Qian, A.C. Reber, A. Ugrinov, N.K. Chaki, S. Mandal, H.M. Saavedra, S.N. Khanna, A. Sen, P.S. Weiss, ACS Nano 4, 235 (2010)

    Article  Google Scholar 

  11. S.A. Claridge, A.W. Castleman Jr., S.N. Khanna, C.B. Murray, A. Sen, P.S. Weiss, ACS Nano 3, 244 (2009)

    Article  Google Scholar 

  12. A.W. Castleman Jr., S.N. Khanna, J. Phys. Chem. C 113, 2664 (2009)

    Article  Google Scholar 

  13. S.M. Woodley, C.R.A. Catlow, Nat. Mater. 7, 937 (2008)

    Article  ADS  Google Scholar 

  14. M. Matsubara, C. Massobrio, J. Phys. Chem. A 109, 4415 (2005)

    Article  Google Scholar 

  15. M. Matsubara, J. Kortus, J.C. Parlebas, C. Massobrio, Phys. Rev. Lett. 96, 155502 (2006)

    Article  ADS  Google Scholar 

  16. M.N. Huda, A.K. Ray, Chem. Phys. Lett. 457, 124 (2008)

    Article  ADS  Google Scholar 

  17. R. Wang, D. Zhang, C. Liu, Chem. Phys. Lett. 411, 333 (2005)

    Article  ADS  Google Scholar 

  18. A.D. Patrick, X. Dong, T.C. Allison, E. Blaisten-Barojas, J. Chem. Phys. 130, 244704 (2009)

    Article  ADS  Google Scholar 

  19. P. Pochet, L. Genovese, D. Caliste, I. Rousseau, S. Goedecker, T. Deutsch, Phys. Rev. B 82, 035431 (2010)

    Article  ADS  Google Scholar 

  20. X. Wang, B. Wang, G. Chen, J. Zhao, Chem. Phys. 355, 31 (2009)

    Article  ADS  Google Scholar 

  21. J. Hou, B. Song, J. Chem. Phys. 128, 154304 (2008)

    Article  ADS  Google Scholar 

  22. B. Song, Y. Yong, J. Hou, P. He, Eur. Phys. J. D 59, 399 (2010)

    Article  ADS  Google Scholar 

  23. M.B. Watkins, S.A. Shevlin, A.A. Sokol, B. Slater, C.R.A. Catlow, S.M. Woodley, Phys. Chem. Chem. Phys. 11, 3186 (2009)

    Article  Google Scholar 

  24. J. Li, Y. Xia, M. Zhao, X. Liu, C. Song, L. Li, F. Li, J. Chem. Phys. 128, 154719 (2008)

    Article  ADS  Google Scholar 

  25. J. Li, Y. Xia, M. Zhao, X. Liu, C. Song, L. Li, F. Li, B. Huang, Chem. Phys. Lett. 442, 384 (2007)

    Article  ADS  Google Scholar 

  26. L.I. Ovsyannikova, V.V. Pokropivny, V.L. Bekenev, Phys. Solid State 51, 2199 (2009)

    Article  ADS  Google Scholar 

  27. M.N. Huda, L. Kleinman, A.K. Ray, J. Comput. Theor. Nanosci. 4, 739 (2007)

    Google Scholar 

  28. B. Delley, J. Chem. Phys. 92, 508 (1990)

    Article  ADS  Google Scholar 

  29. B. Delley, J. Chem. Phys. 113, 7756 (2000)

    ADS  Google Scholar 

  30. A.D. Becke, J. Chem. Phys. 88, 2547 (1988)

    ADS  Google Scholar 

  31. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)

    ADS  Google Scholar 

  32. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    ADS  MathSciNet  Google Scholar 

  33. Y.L. Yong, B. Song, J. Li, P. He, J. Phys. B 44, 135101 (2011)

    ADS  Google Scholar 

  34. S. Nosé, Mol. Phys. 52, 255 (1984)

    ADS  Google Scholar 

  35. W.G. Hoover, Phys. Rev. A 31, 1695 (1985)

    ADS  Google Scholar 

  36. R. Scipioni, M. Matsubara, E. Ruiz, C. Massobrio, M. Boero, Chem. Phys. Lett. 510, 14 (2011)

    ADS  Google Scholar 

  37. C. Massobrio, D.M. Djimbi, M. Matsubara, R. Scipioni, M. Boero, Chem. Phys. Lett. 556, 163 (2013)

    ADS  Google Scholar 

  38. Y.L. Yong, B. Song, P. He, Phys. Chem. Chem. Phys. 13, 16182 (2011)

    Google Scholar 

  39. Y.L. Yong, B. Song, P. He, J. Phys. Chem. C 115, 6455 (2011)

    Google Scholar 

  40. K.M. Alam, A.K. Ray, Nanotechnology 18, 495706 (2007)

    ADS  Google Scholar 

  41. A. Rogalski, Prog. Quantum Electron. 27, 59 (2003)

    ADS  Google Scholar 

  42. P.S. Riseborough, Adv. Phys. 49, 257 (2000)

    ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. State Key Laboratory of Silicon Materials and Department of Physics, Zhejiang University, Hangzhou, 310027, P.R. China

    Yongliang Yong, Bin Song & Pimo He

  2. College of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471003, P.R. China

    Yongliang Yong

Authors
  1. Yongliang Yong
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Bin Song
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Pimo He
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Bin Song.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Yong, Y., Song, B. & He, P. Theoretical prediction of novel ultrafine nanowires formed by Si12C12 cage-like clusters. Eur. Phys. J. D 68, 37 (2014). https://doi.org/10.1140/epjd/e2013-40020-y

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjd/e2013-40020-y

Keywords

Search

Navigation