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中国物理学会期刊

H原子在Al(111)和Ag(111)面上的吸附

CSTR: 32037.14.aps.32.911

STUDIES OF HYDROGEN ADSORPTION ON Al(111) AND Ag(111) SURFACES BY EHT METHOD

CSTR: 32037.14.aps.32.911
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  • 本文用电荷自洽的EHT方法,研究了H原子在Al(111)和Ag(111)面上的吸附,结果指出:在Al(111)面上,H以原子状态吸附在某些对称位置上,它也能渗透到表面层中去,成为填隙原子;H2分子在表面处发生解离吸附。在Ag(111)表面上,H原子有可能以分子状态吸附,H—H键平行于表面,这与高分辨率电子能量损失谱所得到的实验结果一致;但H2分子在Ag(111)表面也可能发生解离吸附。

     

    The hydrogen adsorption on Al(111) and Ag(111) surfaces have been studied by the charge self-consistent EHT method. It is shown that the H2 molecule would dissociated on Al(111) surface, the H atom could be adsorbed at certain sites with symmetric geometry (such as the threefold, eclipsed, bridge and the atop sites), and H could penetrate into the surface layer and become an interstitial atom. However it is shown that the H2 molecule can be adsorbed on Ag(111) surface with H-H bond paralled to the surface, this result seems to be in fairly good agreement with the result of high resolution electron-energy-loss spectra for H2 on Ag at low temperature. In addition, when the temperature is high, the dissociative adsorption of H2 on Ag(111) surface is also possible.The merit of the method used is discussed.

     

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