Journal of Cluster Science

, Volume 22, Issue 3, pp 355–363

Jahn–Teller Distortion Versus Spin–Orbit Splitting: Symmetry of Small Heavy-Metal Atom Clusters

Original Paper

DOI: 10.1007/s10876-011-0379-1

Cite this article as:
Baldes, A., Gulde, R. & Weigend, F. J Clust Sci (2011) 22: 355. doi:10.1007/s10876-011-0379-1


Metal clusters often show slight deviations from high molecular point group symmetry. The reason for this is a Jahn–Teller distortion because of partial occupation of orbitals that are degenerate in the highly symmetric case. For heavy elements spin–orbit coupling, which usually is not regarded in quantum chemical treatments of clusters, becomes non-negligible. This leads to splitting of degenerate orbitals, so that the reason for distortion is no longer given. In a rigorous study of neutral, cationic and anionic 4–6 atomic clusters of W, Re, Tl and Pb it is demonstrated that in some cases regarding spin–orbit coupling indeed yields a highly symmetric global minimum structure, whereas neglecting this effect leads to distorted structures of lower symmetry.


Jahn–Teller effectSpin–orbit couplingMetal clustersDensity functional study

Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Alexander Baldes
    • 1
  • Rebekka Gulde
    • 1
  • Florian Weigend
    • 1
    • 2
  1. 1.Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für TechnologieKarlsruheGermany
  2. 2.Institut für Nanotechnologie, Karlsruher Institut für TechnologieEggenstein-LeopoldshafenGermany