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Adsorption of Cs-O on Graphene: Modification of the Anderson–Newns Model for the Calculation of Work Function Variation

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Abstract

A modified Anderson–Newns (A–N) model for calculating the work function and the charge transfer of Cs-O-adsorbed graphene surface with the coverage of adsorbed particles is proposed. The calculation of the length of adsorption bond λ is optimized. The work function and the amount of charge transfer for different coverage of Cs-O molecules are calculated, and the calculated results variations are in reasonable agreement with the experimental data. As coverage θ increases, the amount of charge transfer Z decreases and the work function φ first decreases to a certain value and then increases slightly. When θ = 0.8, the work function φ reaches a minimum value of 0.7.

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Funding

This work was supported by the Youth Program of National Natural Science Foundation of China (no. 21805283) and the Key Research Program of the Chinese Academy of Sciences (grant no. ZDRW-KT-2019-1-0202). The authors would like to thank Dr. Zhizhong Jiang, Dr. Gang Xu and Dr. Huiqing Hu for the inspiring discussion and warm help and contributions to this research.

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Authors and Affiliations

  1. Key Laboratory of Neutronics and Radiation Safety, Institute of Nuclear Energy Safety Technology, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, 230031, Anhui, China

    Yukun Li, Gang Xu, Huiqing Hu, Xiaoyu Cheng & Zhizhong Jiang

  2. University of Science and Technology of China, Hefei, 230027, Anhui, China

    Yukun Li & Xiaoyu Cheng

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  1. Yukun Li
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  2. Gang Xu
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  3. Huiqing Hu
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Correspondence to Zhizhong Jiang.

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No conflict of interest exits in the submission of this manuscript. The manuscript was approved by all authors for publication. On behalf of all authors, the corresponding author declares that the work described is original research that has not been published previously, and is not under consideration for publication elsewhere, in whole or in part.

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Li, Y., Xu, G., Hu, H. et al. Adsorption of Cs-O on Graphene: Modification of the Anderson–Newns Model for the Calculation of Work Function Variation. J. Electron. Mater. 50, 186–191 (2021). https://doi.org/10.1007/s11664-020-08574-0

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  • DOI: https://doi.org/10.1007/s11664-020-08574-0

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