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KMID : 1059520050490010029
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Journal of the Korean Chemical Society
2005 Volume.49 No. 1 p.29 ~ p.34
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Molecular Orbital Studies for Na Chemisorption on the Ga-stabilized GaAs(100) Surface
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이창훈/Lee CH
장재용/박영환/강진희/이 홍/황용규/이기학/Jang JY/Park YH/Kang JH/Lee H/Hwang YG/Lee KH
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Abstract
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Using the ASED-MO total energy calculations of the model clusters, we have investigated the adsorption site and the corresponding adsorption bond length of Na on the Ga-stabilized GaAs(100) surface. The bridge site (III) is the most stable site for the adsorption, and the distance between Na and the surface is 1.47 . Our calculations suggest that this bridge site (III), the furthest one from the As atoms, is the most effective adsorption site of Na. It suggests that Na may interact more effectively with Ga than with As in the low Na coverage.
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KEYWORD
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