Electronic Structure Studies of Six-Atom Gold Clusters

Author

Mohammad A. Omary
Manal A. Rawashdeh-Omary
Charles C. Chusuei, Missouri University of Science and TechnologyFollow
John P. Fackler
Paul S. Bagus

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.

Recommended Citation

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

Department(s)

Chemistry

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

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

Publication Date

01 Jan 2001