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MOLECULAR ADSORPTION OF NO ON WmMon (m + n≤6) CLUSTERS

Author

Listed:
  • ZHICHENG YU

    (School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • XIURONG ZHANG

    (School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • KUN GAO

    (#x2020;School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • PEIYING HUO

    (School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

Abstract

Geometric and electronic properties of nitric oxide adsorption on WmMon (m+n≤ 6) clusters have been systematically calculated by density functional theory (DFT) at the generalized gradient approximation (GGA) level for ground-state structures. NO molecule prefers top site with nitrogen-end bridging a tungsten atom for W1,2Mo1,2,3 and W3Mo2 clusters. While NO tends to locate on the hollow site for WMo5, W2Mo4 and W3Mo3 clusters, and dissociation of NO molecule happens on W3Mo, N–O bond lengths expand in accordance with the variation of adsorption energy with the increasing number of tungsten atoms, originating from metal →π∗ back-donation. Electron transfer occurs among 4d state of Mo, 5d state of W, 2p state of N and 2p state of O.

Suggested Citation

  • Zhicheng Yu & Xiurong Zhang & Kun Gao & Peiying Huo, 2019. "MOLECULAR ADSORPTION OF NO ON WmMon (m + n≤6) CLUSTERS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 26(06), pages 1-10, July.
    • Handle: RePEc:wsi:srlxxx:v:26:y:2019:i:06:n:s0218625x18502025
    DOI: 10.1142/S0218625X18502025
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