【摘 要】
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Employing the density-functional theory within the generalized gradient approximation, we investigate the interaction between atomic Si and the Cu(100) and (111
【机 构】
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Department of Physics,Xiamen University,Xiamen 361005
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Employing the density-functional theory within the generalized gradient approximation, we investigate the interaction between atomic Si and the Cu(100) and (111) surfaces. Various structures of on-surface adsorption as well as surface-substitutional adsorption for a wide range of Si coverage are considered. Our results show that both Cu(100) and (111) surfaces are active for adsorption of Si. The c(2 × 2)-Si/Cu(100) surface alloy is energetically favourable for a large range of Si chemical potential while c(2 × 2)-Si/Cu(111) is energetically favourable only under Si rich conditions.
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