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

Abstract

We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO , CuO 2, CuO 3, and Cu 2O ). 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.

Authors:
 [1];  [2];  [3];  [2];  [1]
  1. Univ. of Illinois, Chicago, IL (United States)
  2. Weizmann Institute of Science, Rehovoth (Israel)
  3. Univ. Paris-Saclay, Gif-sur-Yvette (France)
Publication Date:
Research Org.:
Univ. of Illinois, Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1511172
Alternate Identifier(s):
OSTI ID: 1464319
Grant/Contract Number:  
SC0017824; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, and Öğüt, Serdar. Photoelectron spectra of copper oxide cluster anions from first principles methods. United States: N. p., 2018. Web. doi:10.1063/1.5038744.
Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, & Öğüt, Serdar. Photoelectron spectra of copper oxide cluster anions from first principles methods. United States. doi:10.1063/1.5038744.
Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, and Öğüt, Serdar. Mon . "Photoelectron spectra of copper oxide cluster anions from first principles methods". United States. doi:10.1063/1.5038744. https://www.osti.gov/servlets/purl/1511172.
@article{osti_1511172,
title = {Photoelectron spectra of copper oxide cluster anions from first principles methods},
author = {Shi, Bin and Weissman, Shira and Bruneval, Fabien and Kronik, Leeor and Öğüt, Serdar},
abstractNote = {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.},
doi = {10.1063/1.5038744},
journal = {Journal of Chemical Physics},
number = 6,
volume = 149,
place = {United States},
year = {2018},
month = {8}
}

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Works referenced in this record:

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Self-interaction correction to density-functional approximations for many-electron systems
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