Relativistic electronic structure of an icosahedral Au 12Pd cluster

Abstract

Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au 12Pd and Au 13 clusters via the self-consistent-field Dirac scattered wave method. The Au 12Pd cluster should be diamagnetic due to a singlet ground state, while the Au 13 cluster is paramagnetic. The calculated cluster electronegativities ( χ) for Au 12Pd and Au 13 are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness ( S) is equal to 4.0 eV −1 for Au 12Pd, and equal to 3.4 eV −1 for Au 13. These results indicate that Au 12Pd should be more reactive than Au 13.