Si(111)表面反射スペクトルのクラスター計算による評価 Study of Si(111) Surface Reflection Spectrum by Cluster Calculation

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  The electronic states and the optical-transitions of Si(111) clean and Cl-adsorbed surfaces have been calculated using time-dependent density functioal theory (TD-DFT). Two clusters, Si<sub>21</sub>H<sub>27</sub> and Si<sub>21</sub>H<sub>27</sub>Cl, are chosen for the models to stand for the clean and Cl-adsorbed Si(111) surfaces, respectively. The imaginary part of the dielectric function is related to the transition probability obtained by calculation of optical-transitions to the excited states. The imaginary part is transformed into the real part through Kramers-Kronig relation, and the reflectance is figured out. Surface differential reflectivity (SDR) spectrum of Cl-adsorption is obtained from the reflectance of clean and Cl-adsorbed surfaces. The calculated spectrum is in good agreement with experimental spectrum. Moreover, applying TD-DFT to the electronic excitation on the Si(111) surface, we can analyze the surface adsorption by means of optical measurements.<br>

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  • 真空 = JOURNAL OF THE VACUUM SOCIETY OF JAPAN  

    真空 = JOURNAL OF THE VACUUM SOCIETY OF JAPAN 49(3), 138-140, 2006-03-20 

    The Vacuum Society of Japan

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各種コード

  • NII論文ID(NAID)
    10018133488
  • NII書誌ID(NCID)
    AN00119871
  • 本文言語コード
    JPN
  • 資料種別
    SHO
  • ISSN
    05598516
  • NDL 記事登録ID
    7930794
  • NDL 雑誌分類
    ZN15(科学技術--機械工学・工業--流体機械)
  • NDL 請求記号
    Z16-474
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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