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Geometrical and Electronic Characteristics of AunO2– (n = 2–7)

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† Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea
‡ Department of Chemistry and Nanoscale Science and Technology Institute, Wonkwang University, Iksan 570-749, Republic of Korea
*E-mail: [email protected]. Tel. +82-52-217-5629.
*E-mail: [email protected]. Tel. +82-52-217-5410.
Cite this: J. Phys. Chem. C 2015, 119, 25, 14383–14391
Publication Date (Web):June 4, 2015
https://doi.org/10.1021/acs.jpcc.5b03051
Copyright © 2015 American Chemical Society
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    Abstract

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    Most density functionals do not properly describe the characteristics of superoxide (O2–) (i.e., first two vertical electron detachment energies and the excitation energies of neutralized singlet state) of small even-numbered AunO2– clusters. However, the second-order Møller–Plesset theory (MP2) shows significant charge transfer from Au cluster anions to oxygen molecule and so provides proper electronic characteristics of superoxide of small even-numbered AunO2– clusters. This has allowed us to properly describe the properties of even-numbered AunO2– clusters. Even in the case of odd-numbered AunO2– clusters, we find that Au5– is a chemically O2-adsorbed singlet state at 0 K, against a commonly accepted physisorbed triplet state. This is further evidenced by our extensive coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] calculations, including the relativistic effect. However, the entropy effect makes the physisorbed triplet state more stable than the chemisorbed singlet state at higher temperatures, consistent with the experiment. The weak O2 binding by odd-numbered cluster anions (n = 3, 5, and 7) could be further weakened by the entropic effect, which results in van der Waals complexes at high temperatures. The present study reports the geometrical and electronic characteristics of small AunO2– (n = 2–7) clusters including isomers, which match the corresponding photoelectron spectra (PES).

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    O–O stretching modes, Au5O2– HOMOs, and potential energy surfaces for oxygen dissociations of N2O and O2. The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.5b03051.

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    Cited By

    This article is cited by 14 publications.

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    7. Masato Yamaguchi and Fumitaka Mafuné . Isomers of Anionic Gold Oxide Clusters, AunO2–, Investigated by Thermal Desorption Spectrometry. The Journal of Physical Chemistry C 2017, 121 (15) , 8498-8503. https://doi.org/10.1021/acs.jpcc.7b01963
    8. Masato Yamaguchi, Ken Miyajima, and Fumitaka Mafuné . Desorption Energy of Oxygen Molecule from Anionic Gold Oxide Clusters, AunO2–, Using Thermal Desorption Spectrometry. The Journal of Physical Chemistry C 2016, 120 (40) , 23069-23073. https://doi.org/10.1021/acs.jpcc.6b08139
    9. Andreas Hermann, Mariana Derzsi, Wojciech Grochala, and Roald Hoffmann . AuO: Evolving from Dis- to Comproportionation and Back Again. Inorganic Chemistry 2016, 55 (3) , 1278-1286. https://doi.org/10.1021/acs.inorgchem.5b02528
    10. Lulu Huang, Wen Liu, Xiaopeng Xing. Adsorption of O2 on the Preferred -O-Au Sites of Small Gold Oxide Clusters: Charge-dependent Interaction and Activation. Molecules 2024, 29 (7) , 1645. https://doi.org/10.3390/molecules29071645
    11. Amir Hajibabaei, Muhammad Umer, Rohit Anand, Miran Ha, Kwang S Kim. Fast atomic structure optimization with on-the-fly sparse Gaussian process potentials *. Journal of Physics: Condensed Matter 2022, 34 (34) , 344007. https://doi.org/10.1088/1361-648X/ac76ff
    12. Wen Liu, Lulu Huang, Jin Hu, Xiaopeng Xing. Various bond interactions between NO and anionic gold clusters: a theoretical calculation. Physical Chemistry Chemical Physics 2022, 24 (22) , 13641-13650. https://doi.org/10.1039/D1CP05213F
    13. Qian Zhan, Xi-Lin Tian, Hui-Fang Li, Han-Chen Zhang, Yan Zhu, Kai Feng, Yi-Wei Fan, Huai-Qian Wang. Probing the structural, electronic, and adsorptive properties of Au16O2– clusters. Journal of Molecular Modeling 2020, 26 (12) https://doi.org/10.1007/s00894-020-04589-w
    14. Xun-Lei Ding, Heng-Lu Liao, Yan Zhang, Yi-Ming Chen, Dan Wang, Ya-Ya Wang, Hua-Yong Zhang. Geometric and electronic properties of gold clusters doped with a single oxygen atom. Physical Chemistry Chemical Physics 2016, 18 (41) , 28960-28972. https://doi.org/10.1039/C6CP05595H
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