| Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface |
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| 作者姓名： | 刁兆玉 张晓明 王泽新 韩玲利 |
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| 作者单位： | DepartmentofChemistry,ShandongNormalUniversity,Jinan,Shandong250014,China |
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| 基金项目： | Project supported by the Community of Shandong Natural Science Foundation (No. Y2002B09). |
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| 摘 要： | The adsorption and diffusion of N atoms on the three low-index Cu planes were studied using 5-parameter Morse potential (5-MP) method, and the best theory-experiment agreement was obtained. N atoms of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four Cu-N bond lengths are 0.182 nm and the fifth Cu-N distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied.
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| 关 键 词： | 氮原子 铜低指数表面 吸附理论 扩散理论 势能面 |
Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface |
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| DIAO,Zhao-YuZHANG,Xiao-Ming WANG,Ze-Xin HAN,Ling-Li.Theoretical Study on Adsorption and Diffusion of N Atoms on Cu Low-index Surface[J].Chinese Journal of Chemistry,2004,22(11):1225-1230. |
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| Authors: | DIAO Zhao-YuZHANG Xiao-Ming WANG Ze-Xin HAN Ling-Li |
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| Institution: | DIAO,Zhao-YuZHANG,Xiao-Ming WANG,Ze-Xin* HAN,Ling-LiDepartment of Chemistry,Shandong Normal University,Jinan,Shandong 250014,China |
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| Abstract: | The adsorption and diffusion of N atoms on the three low‐index Cu planes were studied using 5‐parameter Morse potential (5‐MP) method, and the best theory‐experiment agreement was obtained. N atom of Cu(100) surface sit on the fourfold hollow site with the vertical height of 0.018 nm closely coplanar with the topmost copper layer, and the four Cu? N bond lengths are 0.182 nm and the fifth Cu? N distance is 0.199 nm. For Cu(111) system, the existence of aberrant Cu(100) reconstructed structure is approved at higher coverage, and at low coverage the structure is almost an ideal Cu(111) surface structure. With respect to Cu(110) system, the N atoms are adsorbed at LB and H3 sites, not at SB site. The diffusion passage and diffusion barrier of adsorbed N atoms were also studied. |
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| Keywords: | 5-MP adsorption and diffusion potential energy surface structure |
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