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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。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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