Photoelectron spectra of copper oxide cluster anions from first principles methods

Shi, Bin; Weissman, Shira; Bruneval, Fabien; Kronik, Leeor; Öğüt, Serdar

doi:10.1063/1.5038744

Title: Photoelectron spectra of copper oxide cluster anions from first principles methods

Journal Article · Mon Aug 13 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5038744· OSTI ID:1511172

Shi, Bin ^[1]; Weissman, Shira ^[2]; Bruneval, Fabien ^[3]; Kronik, Leeor ^[2]; Öğüt, Serdar ^[1]

Univ. of Illinois, Chicago, IL (United States)
Weizmann Institute of Science, Rehovoth (Israel)
Univ. Paris-Saclay, Gif-sur-Yvette (France)

We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO^–, CuO^–₂, CuO^–₃, and Cu₂O^–). The spectra are computed using various techniques, including density functional theory (DFT) with semi-local, global hybrid, and optimally tuned range-separated hybrid functionals, as well as many-body perturbation theory within the GW approximation based on various DFT starting points. The results are compared with each other and with the available experimental data. We conclude that as in many metal-organic systems, self-interaction errors are a major issue that is mitigated by hybrid functionals. However, these need to be balanced against a strong role of non-dynamical correlation—especially in smaller, more symmetric systems—where errors are alleviated by semi-local functionals. In conclusion, the relative importance of the two phenomena, including practical ways of balancing the two constraints, is discussed in detail.

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Research Organization:: Univ. of Illinois, Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0017824; AC02-05CH11231

OSTI ID:: 1511172

Alternate ID(s):: OSTI ID: 1464319

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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