Adsorption of Si on Cu(100) and (111) Surfaces
HE Guo-Min
Department of Physics, Xiamen University, Xiamen 361005
Adsorption of Si on Cu(100) and (111) Surfaces
HE Guo-Min
Department of Physics, Xiamen University, Xiamen 361005
关键词 ：
68.55.Jk ,
71.15.Mb ,
71.15.Ap
Abstract ： 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.
Key words ：
68.55.Jk
71.15.Mb
71.15.Ap
出版日期: 2004-11-01
:
68.55.Jk
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.15.Ap
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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