Relativistic coupled cluster calculations for neutral and singly charged Au3 clusters

Relativistic coupled cluster studies are performed for the structures, dissociation energies, ionization potentials and electron affinities for Au, Au-2 and Au-3. The calculations show that the upward shifts of the ionization potentials and electron affinities of Au-n clusters by approximately 2 eV compared to Cu-n or Ag-n base on relativistic effects. Au-3(+) is predicted to adopt a trigonal planar structure (D-3h, (1)A(1)), Au-3 a Ex epsilon Jahn-Teller distorted structure (C-2v,(2)A(1)) 0.1 eV below the linear (2)Sigma(u)(+) arrangement, and Au-3(-) adopts a linear structure ((1)Sigma(g)(+)). (C) 2000 American Institute of Physics. [S0021-9606(00)30821-2].