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用低能电子衍射谱计算过渡金属吸附CO的表面结构

THE SURFACE STRUCTURE CALCULATED OF CO ADSORBED ON THE TRANSITION METALS SURFACES WITH LOW ENERGY ELECTRON DIFFRACTION SPECTRA

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【作者】 蓝田徐峰

【Author】 Lan Tian and Xu Feng(Department on Material Science and Engineering, University Electronics Science and Technology,Chendu 610054)

【机构】 电子科技大学材料科学与工程系

【摘要】 本文用低能电子衍射谱研究了CO分子吸附在过渡金属上的表面结构。

【Abstract】 This paper studied the sarface structure of CO molecules adsorbed on the transition metals surfaces by Low-energy electron diffraction spectra. It is shown that for CO/Ni {100}, the atomic layer distances dNi-C=0. 1810±0.0001nm, dC-O=0. 1090±0.0001nm; the CO molecule bond length IC-O =0. 1150nm, and the tilted angle β= 18.59°±0. 15°, and that the structure Parameters are close to the figure in Ni (CO) 4, It is found that tbr CO/ Rh{111}, the atomic layer distanes dRh-C = 0. 1950 ±0.0001nm, dC-O =0. 105 ±0.002nm, the CO molecule bond length lC-O=0.1170nm, the tilted angle β=26. 18°± 2.2°and that the structure parameters are close to the figure in Rh2 (CO) 8. It is also found that for CO/Cu {100}, the atomic layer distances dCu-C =0. 192 ± 0.002nm, dC-O =0. 1063±0.0001nm; the CO molecule bond length lC-O =0. 1129nm,the tilted angle β=19.69°± 0.15°; for CO/Pd {100}, the atomic layer distances dPd-C=0.157±0.003nm, dC-O=0. 1126±0.0004nm; the CO molecule bond length lC-O=0.1129nm, the tilted angle β=4. 18°± 2.2°. And for CO / Ti{ 0001}, the atomic layer distances dTi-C=0. 195±0.003nm,dC-O =0. 1191±0.0001nm; the CO molecule bond length lC-O=0.1129nm, and the tilted angle β= 7.63°±0. 15°.

【关键词】 过渡金属吸附CO表面结构LEED谱
【Key words】 transition metalsadsorbed COsurface structureLEED spectra.
  • 【文献出处】 计算物理 ,CHINESE JOURNAL OF COMPUTATION PHYSICS , 编辑部邮箱 ,1994年02期
  • 【分类号】O647.3
  • 【被引频次】6
  • 【下载频次】130
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