Elsevier

Chemical Physics Letters

Volume 643, January 2016, Pages 103-108
Chemical Physics Letters

Electron counting rules for transition metal-doped Si12 clusters

https://doi.org/10.1016/j.cplett.2015.11.025Get rights and content

Highlights

  • PSM and pELI-D allow counting of delocalized electrons for a doped Si cluster.

  • 2Dz2 orbital of Si12Cr is left empty due to the splitting of 2D shell in D6h symmetry.

  • The enhanced stability of Si12Cr is due to the 16-electron shell closure.

  • The enhanced stability of Si12Fe is due to the 18-electron shell closure.

  • Gradual variation in the stability of Si12M is related to their electronic structures.

Abstract

Application of the phenomenological shell model (PSM) provides an explanation for the enhanced stability of Si12Cr and Si12Fe clusters and relative cluster stability along the Si12M (M = Scsingle bondNi) series. Sequence of orbital shells in PSM is mostly determined by the confining potential, which depends on the cluster shape. In D6h hexagonal prism geometry, degenerate 2P and 2D shells undergo splitting, and the energy levels of 2Pz and 2Dz2 orbitals become higher than those of (2Px, 2Py) and (2Dxy,2Dyz,2Dxz,2Dx2y2), respectively. Therefore, stability of the most stable Si12Cr and Si12Fe clusters is attributed to the filling of the 2S22P62D8 and 2S22P62D10 closed shells.

Section snippets

Acknowledgements

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number “104.06-2013.06”.

References (33)

  • K. Jackson et al.

    Chem. Phys. Lett.

    (1996)
  • J. He et al.

    Chem. Phys. Lett.

    (2010)
  • E.C. Honea et al.

    Nature

    (1993)
  • U. Landman et al.

    Phys. Rev. Lett.

    (2000)
  • V. Schmidt et al.

    Adv. Mater.

    (2009)
  • C. Kasigkeit et al.

    J. Phys. Chem. C

    (2015)
  • S.M. Beck

    J. Chem. Phys.

    (1987)
  • T. Miyazaki et al.

    Phys. Rev. B

    (2002)
  • V.T. Ngan et al.

    J. Am. Chem. Soc.

    (2010)
  • V.T. Ngan et al.

    Chem. Eur. J.

    (2012)
  • E. Janssens et al.

    Phys. Rev. Lett.

    (2007)
  • H. Hiura et al.

    Phys. Rev. Lett.

    (2001)
  • S.N. Khanna et al.

    Phys. Rev. Lett.

    (2002)
  • F. Hagelberg et al.

    Phys. Rev. B

    (2003)
  • M.B. Abreu et al.

    J. Phys. Chem. Lett.

    (2014)
  • V. Chauhan et al.

    Phys. Chem. Chem. Phys.

    (2015)
  • Cited by (0)

    View full text