Skip to main content
SpringerLink
Log in

Influence of U doping on the growth behavior, electronic structure and magnetic properties of Pd n (n = 1–12) clusters: a first principles study

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

Abstract

The influence of U doping on the structural, electronic and magnetic properties of Pd n clusters was investigated using the spin-polarized DFT including the spin-orbit coupling term. The results reveal significant alterations in the geometry of the Pd n clusters in presence of U. Unlike Pd n , where 3D structure onsets at n = 4, for UPd n−1 cluster, it is at n = 6. The energetics of Pd n and UPd n−1 clusters suggests that the incorporation of U in Pd n clusters not only improves the stability but also quenches the unusual magnetic moment of Pd n clusters. These features have been explained by the strong f-d orbitals interactions.

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. Physics and Chemistry of Finite Systems: From Clusters to Crystals, edited by P. Jena, S.N. Khanna, B.K. Rao (Kluwer Academic, Dordrecht, 1992)

  2. F. Baletto, R. Ferrando, Rev. Mod. Phys. 77, 371 (2005)

    Article  ADS  Google Scholar 

  3. Y.C. Bae, H. Osanai, V. Kumar, Y. Kawazoe, Phys. Rev. B 70, 195413 (2004)

    Article  ADS  Google Scholar 

  4. T. Pawluk, Y. Hirata, L. Wang, J. Phys. Chem. B 109, 20817 (2005)

    Article  Google Scholar 

  5. T.J. Dilip Kumar, P.F. Weck, N. Balakrishnan, J. Phys. Chem. C 111, 7494 (2007)

    Article  Google Scholar 

  6. N. Rösch, G. Pacchioni, in Clusters and Colloids – From Theory to Applications, edited by G. Schmid (Chemie, Weinheim, 1994), p. 5

  7. X.H. Wei, R. Skomski, D.J. Sellmyer, IEEE Trans. Mag. 45, 4089 (2009)

    Article  ADS  Google Scholar 

  8. S. Nigam, C. Majumder, S.K. Kulshreshtha, J. Chem. Phys. 125, 074303 (2006)

    Article  ADS  Google Scholar 

  9. C. Rajesh, C. Majumder, Chem. Phys. Lett. 430, 101 (2006)

    Article  ADS  Google Scholar 

  10. V. Kumar, K. Esfarjani, Y. Kawazoe, in Clusters and Nano-materials, Springer Series in Cluster Physics, edited by Y. Kawazoe, K. Ohno (Springer, Heidelberg, 2002), p. 9

  11. V.L. Moruzzi, P.M. Marcus, Phys. Rev. B 39, 471 (1989)

    Article  ADS  Google Scholar 

  12. B.V. Reddy, S.N. Khanna, B.I. Dunlap, Phys. Rev. Lett. 70, 3323 (1993)

    Article  ADS  Google Scholar 

  13. F. Aguilera-Granja, J.M. Montejano-Carrizales, E.O. Berlanga-Ramirez, A. Vega, Phys. Rev. B 58, 1665 (1998)

    Google Scholar 

  14. R. Koitz, M.T. Soini, A. Genest, S.B. Trickey, N. Rosch, Int. J. Quantum Chem. 112, 113 (2012)

    Article  Google Scholar 

  15. S. Nigam, C. Majumder, S.K. Kulshreshtha, Phys. Rev. B 76, 195430 (2007)

    Article  ADS  Google Scholar 

  16. A. Oswald, R. Zeller, P.H. Dederichs, Phys. Rev. Lett. 56, 1419 (1986)

    Article  ADS  Google Scholar 

  17. P. Mohn, K. Schwartz, J. Phys.: Condens. Matter 5, 5099 (1993)

    ADS  Google Scholar 

  18. Y. Kondo, F. Pobell, Phys. Rev. B 56, 6066 (1997)

    Article  ADS  Google Scholar 

  19. J.F. van Acker, W. Speier, R. Zeller, Phys. Rev. B 43, 9558 (1991)

    Article  ADS  Google Scholar 

  20. W. Su, P. Quin, Y. Liu, J. Shen, N.X. Chen, Comput. Phys. Commun. 181, 726 (2010)

    Article  MATH  ADS  Google Scholar 

  21. K.A. Gingerich, S.K. Gupta, J. Chem. Phys. 69, 505 (1978)

    Article  ADS  Google Scholar 

  22. H. Kleykamp, Pure Appl. Chem. 63, 1401 (1991)

    Article  Google Scholar 

  23. R. Prasad, S. Dash, S.C. Parida, Z. Singh, V. Venugopal, J. Alloys Compd. 290, 203 (1999)

    Article  Google Scholar 

  24. R. Prasad, S. Dash, S.C. Parida, Z. Singh, V. Venugopal, J. Nucl. Mater. 277, 45 (2000)

    Article  ADS  Google Scholar 

  25. G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  27. W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965)

    Article  MathSciNet  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  30. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  31. R.P. Feynman, Phys. Rev. 56, 340 (1939)

    Article  MATH  ADS  Google Scholar 

  32. H. Hellman, Introduction to Quantum Chemistry (Deuticke, Leipzig, 1937)

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

    Article  MathSciNet  ADS  Google Scholar 

  34. P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)

    Article  ADS  Google Scholar 

  35. C. Luo, C. Zhou, J. Wu, T.J.D. Kumar, N. Balakrishnan, R.C. Forrey, H. Cheng, Int. J. Quantum Chem. 107, 1632 (2007)

    Article  ADS  Google Scholar 

  36. J. Rogan, G. Garcia, J. A. Valdivia, W. Orellana, A.H. Romero, R. Ramirez, M. Kiwi, Phys. Rev. B 72, 115421 (2005)

    Article  ADS  Google Scholar 

  37. S.H. Vosko, L. Willk, M. Nusair, Can. J. Phys. 58, 1200 (1980)

    Article  ADS  Google Scholar 

  38. J.R. Lombardi, B. Davis, Chem. Rev. 102, 2431 (2002)

    Article  Google Scholar 

  39. B. Kalita, R.C. Deka, Bull. Catal. Soc. India 5, 110 (2006)

    Google Scholar 

  40. T. Futschek, M. Marsman, J. Hafner, J. Phys.: Condens. Matter 17, 5927 (2005)

    ADS  Google Scholar 

  41. C.M. Chang, M.Y. Chou, Phys. Rev. Lett. 93, 133401 (2004)

    Article  ADS  Google Scholar 

  42. L.L. Wang, D.D. Johnson, Phys. Rev. B 75, 235405 (2007)

    Article  ADS  Google Scholar 

  43. V. Kumar, Y. Kawazoe, Phys. Rev. B 66, 144413 (2002)

    Article  ADS  Google Scholar 

  44. P. Nava, M. Sierka, R. Ahlrichs, Phys. Chem. Chem. Phys. 5, 3372 (2003)

    Article  Google Scholar 

  45. J. Rogan, G. García, J.A. Valdivia, W. Orellana, A.H. Romero, R. Ramírez, M. Kiwi, Phys. Rev. B 72, 115421 (2005)

    Article  ADS  Google Scholar 

  46. A.M. Köster, P. Calaminici, E. Orgaz, D.R. Roy, J.U. Reveles, S.N. Khanna, J. Am. Chem. Soc. 133, 12192 (2011)

    Article  Google Scholar 

  47. B.V. Reddy, S.N. Khanna, B.I. Dunlap, Phys. Rev. Lett. 70, 3323 (1993)

    Article  ADS  Google Scholar 

  48. M. Karabacak, S. Özçelik, Z.B. Güvenç, Surf. Sci. 636, 507 (2002)

    Google Scholar 

  49. N. Watari, S. Ohnishi, Phys. Rev. B 58, 1665 (1998)

    Article  ADS  Google Scholar 

  50. C. Rey, L.J. Gallego, J. Garcia-Rodeja, J.A. Alonso, M.P. Iniguez, Phys. Rev. B 48, 8253 (1993)

    Article  ADS  Google Scholar 

  51. M. Zhang, R. Fournier, Phys. Rev. A 79, 043203 (2009)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Product Development Division, Bhabha Atomic Research Centre, Trombay, 400 085, Mumbai, India

    Debabrata Chattaraj, Suresh Chandra Parida & Smruti Dash

  2. Chemistry Division, Bhabha Atomic Research Centre, Trombay, 400 085, Mumbai, India

    Chiranjib Majumder

Authors
  1. Debabrata Chattaraj
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Suresh Chandra Parida
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Smruti Dash
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Chiranjib Majumder
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Chiranjib Majumder.

Electronic supplementary material

Supplementary Material

PDF file

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Chattaraj, D., Parida, S., Dash, S. et al. Influence of U doping on the growth behavior, electronic structure and magnetic properties of Pd n (n = 1–12) clusters: a first principles study. Eur. Phys. J. D 68, 302 (2014). https://doi.org/10.1140/epjd/e2014-50080-0

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjd/e2014-50080-0

Keywords

Search

Navigation