| H在Al(111)面上吸附的多重散射Xα自洽计算 |
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| 引用本文： | 田曾举,黄绮,张开明.H在Al(111)面上吸附的多重散射Xα自洽计算[J].物理学报,1985,34(4):552-557. |
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| 作者姓名： | 田曾举 黄绮 张开明 |
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| 作者单位： | (1)复旦大学现代物理研究所; (2)中国科学院物理研究所 |
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| 摘 要： | 利用多重散射Xα自洽场方法研究了H在Al(111)表面吸附的桥位和顶位模型。结果表明顶位吸附的结合能优于桥位。顶位吸附中H的1s电子与Al相互作用形成不同形式的σ键,本文分析了这些成键细节,并给出了顶位吸附的态密度。
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| 收稿时间： | 1984-04-10 |
SW -Xa-SCF METHOD CALCULATION FOR HYDROGEN CHEMISORPTION ON Al(111) SURFACE |
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| TIAN ZENG-JU,HUANG YI and ZHANG KAI-MING.SW -Xa-SCF METHOD CALCULATION FOR HYDROGEN CHEMISORPTION ON Al(111) SURFACE[J].Acta Physica Sinica,1985,34(4):552-557. |
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| Authors: | TIAN ZENG-JU HUANG YI and ZHANG KAI-MING |
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| Abstract: | The chemisorptions for H/A1(111) with bridge site and top site models are studied by SCF-Xa scattered wave method. It is shown that the binding energy for the top site model is more favorable to that for the bridge model. In the case of top site chemi-sorption, the bonding properties between the adatom H and the substrate are discussed in some detail. |
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