Inside a superatom: The M7q (M=Cu, Ag, q=1+, 0, 1-) case

Alvaro Muñoz-Castro, Desmond Mac Leod Carey, Ramiro Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


All-electron relativistic density functional calculations are performed to obtain the electronic structure and nucleus-independent chemical shifts (NICS) of D5h pentagonal-bipyramidal (PBP) Cu7q and Ag7q (q=1+,0,1) clusters. Scalar and spin-orbit relativistic effects are taken into account at two levels: the two-component zero-order regular approximation (ZORA) Hamiltonian and fully relativistic four-component calculations via the Dirac equation. These clusters are treated by including the spin-orbit effect in the jellium model, within the doublevalued point group (D5h*) establishing the symmetry correlations between the molecular and the atomic spinors given by the full rotation group. These clusters show highly spherical aromaticity, which is suggested to increase the hardness of the superatom. Thus, the calculations suggest that the paramagnetic Cu7 and Ag7 clusters can be regarded as pseudohalogens.

Original languageEnglish
Pages (from-to)646-650
Number of pages5
Issue number3
Publication statusPublished - 22 Feb 2010


  • Aromaticity
  • Cluster compounds
  • Density functional calculations
  • Relativistic effects
  • Superatoms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry


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