Electronic Structure Studies of Six-Atom Gold Clusters
Electronic structures of hexagold phosphine-stabilized complex and related systems were calculated using density functional theory (DFT), Hartree-Fock (HF) and configuration interaction (CI) methods. The absorption spectra of gold clusters were simulated using the CI wave functions and energies. A larger energy was required for the removal of two electrons from a bare gold cluster as compared to a cluster with phosphine ligands.
M. A. Omary et al., "Electronic Structure Studies of Six-Atom Gold Clusters," Journal of Chemical Physics, American Institute of Physics (AIP), Jan 2001.
The definitive version is available at https://doi.org/10.1063/1.1373431
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© 2001 American Institute of Physics (AIP), All rights reserved.