The magic gold cluster Au₂₀

Abstract

Abstract The 20‐nanogold cluster Au 20 exhibits a large variety of two‐ and three‐dimensional isomeric forms. Among them is the ground‐state isomer Au 20 ( T d ) representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large HOMO‐LUMO gap which even slightly exceeds that of the buckyball fullerene C 60 . The anionic cluster Au ( T d ) that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20‐nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the Au 20 ( T d ) cluster. We also report the structures and properties of its doubly charged clusters Au and Au and computationally confirm that Au is indeed stable. The zero‐point‐energy‐corrected adiabatic second electron affinity of Au 20 ( T d ) amounts to 0.43–0.53 eV that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au 20 and analyze its key properties. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007