The effect of Cu on O adsorption on a ZnO(0001) surface: a first-principles study

被引：20

作者：

Dai, Xian-Qi ^{[1
,2
]}

Yan, Hui-Juan ^{[1
]}

Wang, Jian-Li ^{[1
]}

Liu, Ya-Ming ^{[1
]}

Yang, Zongxian ^{[1
]}

Xie, M. H. ^{[3
]}

机构：

[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

[2] Zhengzhou Teachers Coll, Dept Phys, Zhengzhou 450044, Henan, Peoples R China

[3] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2008年 / 20卷 / 09期

关键词：

D O I：

10.1088/0953-8984/20/9/095002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Density functional theory and a pseudopotential plane-wave approach are employed to study the effect of Cu on the adsorption of O on a ZnO(0001) surface. The results show that the Cu adlayer enhances the adsorption of O on ZnO(0001). The energetically favored configuration for Cu and O co-adsorption on ZnO(0001) is that the Cu adatoms are located at the face-centered cubic (fcc) hollow sites, while O adatoms are at the top site of the Zn-terminated ZnO(0001) surface. The possible interchange between Cu adatoms and substrate Zn atoms in the ZnO(0001)-(2 x 2) ideal surface is also examined. The result suggests that the diffusion of Cu into the ZnO substrate is not favorable under equilibrium conditions.

引用

页数：4

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