中国物理B ›› 2012, Vol. 21 ›› Issue (7): 76801-076801.doi: 10.1088/1674-1056/21/7/076801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

A theoretical study of the oxygen K-edge near-edge X-ray absorption ne structure of N2O/Ir(110)

吴太权a, 朱萍b, 王新燕a, 罗宏雷a   

  1. a Department of Physics, China Jiliang University, Hangzhou 310018, China;
    b Department of Physics, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:2011-10-22 修回日期:2011-12-10 出版日期:2012-06-01 发布日期:2012-06-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10904134 and 10802083).

A theoretical study of the oxygen K-edge near-edge X-ray absorption ne structure of N2O/Ir(110)

Wu Tai-Quan(吴太权)a)†, Zhu Ping(朱萍)b), Wang Xin-Yan(王新燕)a), and Luo Hong-Lei (罗宏雷)a)   

  1. a Department of Physics, China Jiliang University, Hangzhou 310018, China;
    b Department of Physics, Zhejiang University, Hangzhou 310027, China
  • Received:2011-10-22 Revised:2011-12-10 Online:2012-06-01 Published:2012-06-01
  • Contact: Wu Tai-Quan E-mail:buckyballling@hotmail.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10904134 and 10802083).

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摘要： A multiple-scattering cluster method is employed to calculate the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(110) and its monolayer. Two peaks and one weak resonance appear in both cases. The selfconsistent field DV-X calculations of the peaks and resonance show that the physical origin of the pre-edge peak x is different from those of the main peak 1 and the other weak resonance σ1. This setup is intrinsic to the N2O monolayer, owing to the interaction between the neighbouring molecular chains in the monolayer and partly to the adsorbed atomic oxygen, according to both the theoretical and experimental data.

关键词: N2O/Ir(110), N2O monolayer, multiple-scattering cluster, near-edge X-ray absorption fine structure

Abstract: A multiple-scattering cluster method is employed to calculate the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(110) and its monolayer. Two peaks and one weak resonance appear in both cases. The selfconsistent field DV-X calculations of the peaks and resonance show that the physical origin of the pre-edge peak x is different from those of the main peak 1 and the other weak resonance σ1. This setup is intrinsic to the N2O monolayer, owing to the interaction between the neighbouring molecular chains in the monolayer and partly to the adsorbed atomic oxygen, according to both the theoretical and experimental data.

Key words: N2O/Ir(110), N2O monolayer, multiple-scattering cluster, near-edge X-ray absorption fine structure

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
68.43.Hn (Structure of assemblies of adsorbates (two-and three-dimensional clustering))