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A theoretical study of the Y\(\mathsf{_{3}}\)O clusters

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Abstract.

Hybrid density functional calculations are performed to study the structural and electronic properties of neutral, anionic and cationic Y3O clusters. The most stable structures of these clusters are found to be triply bridging oxygen atom structures with C S symmetry. The ground states of Y3O, Y3O- and Y3O + are doublet (2A”), triplet (3A”) and singlet (1A’), respectively. The calculated electron affinities and ionization potentials are in good agreement with the available experimental data. Time-dependent density functional theory is used to calculate the low-lying excited states. A theoretical assignment for the features in the experimental photoelectron spectra is given.

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Authors and Affiliations

  1. Department of Mathematics and Physics, Anhui University of Science and Technology, 232001, Huainan, Anhui, P.R. China

    Guangyi Gu

  2. Laboratory of Bond Selective Chemistry, University of Science and Technology of China, 230026, Hefei, Anhui, P.R. China

    Guangyi Gu, Bing Dai, Xunlei Ding & Jinlong Yang

Authors
  1. Guangyi Gu
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  2. Bing Dai
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  3. Xunlei Ding
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  4. Jinlong Yang
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Corresponding author

Correspondence to Jinlong Yang.

Additional information

Received: 5 November 2003, Published online: 20 January 2004

PACS:

36.40.Mr Spectroscopy and geometrical structure of clusters - 31.15.Ew Density-functional theory - 34.50.Gb Electronic excitation and ionization of molecules; intermediate molecular states (including lifetimes, state mixing, etc.)

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Gu, G., Dai, B., Ding, X. et al. A theoretical study of the Y\(\mathsf{_{3}}\)O clusters. Eur. Phys. J. D 29, 27–31 (2004). https://doi.org/10.1140/epjd/e2004-00003-9

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  • DOI: https://doi.org/10.1140/epjd/e2004-00003-9

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