Title

Electronic Structure Studies of Six-Atom Gold Clusters

Abstract

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.

Department(s)

Chemistry

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2001 American Institute of Physics (AIP), All rights reserved.


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