Electronic structure of small copper oxide clusters: From Cu{sub 2}O to Cu{sub 2}O{sub 4}

Journal Article · Fri Mar 01 04:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.8028· OSTI ID:282845

Wang, L; Wu, H; Desai, S R ^[1]; Lou, L ^[2]

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1. Department of Physics, Washington State University, Richland, Washington 99352 (United States)
2. Rice Quantum Institute and Departments of Chemistry and Physics, Rice University, Houston, Texas 77251 (United States)

We study the electronic structure of copper oxide clusters, Cu{sub 2}O{sub {ital x}} ({ital x}=1{endash}4), using anion photoelectron spectroscopy and density-functional calculations. The experiment is used to successfully guide a computational search for the cluster geometries. The predicted electron affinities at the obtained cluster structures reproduce exactly the trend observed experimentally. The definitive determination of the cluster structures enables a detailed analysis of the chemical bonding and electronic structure involving Cu atoms in different oxidation states exhibited by these clusters. {copyright} {ital 1996 The American Physical Society.}

• Research Organization: Pacific Northwest National Laboratory
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 282845
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 12 Vol. 53; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEMICAL BONDS
COPPER OXIDES
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
MOLECULAR CLUSTERS
OXIDATION
PHOTOELECTRON SPECTROSCOPY