期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 106, 期 44, 页码 11495-11500出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp020643w
关键词
-
The interaction of Cu with the Al-terminated alpha-Al2O3(0001) surface has been investigated within a range of coverage using a periodic supercell approach. The calculations have been undertaken within the density functional theory using a generalized gradient approach. Our results show that at a coverage of 1/3, Cu atoms reduce the outermost Al ions, leading to a large surface relaxation mainly involving a displacement of the outermost aluminum layer. The preferred surface sites are those in which Cu(I) atoms are close to oxygen atoms. Increasing the coverage to 2/3 leads to a coexistence of Cu(I) and Cu(0), in agreement with experimental data. For higher coverage, the surface is still found to be reduced, but the charge transfer formally results from the oxidation of the 4s Cu metallic band, and therefore Cu(I) and Cu(0) species may not be distinguished. In this regime, the formation of 3D clusters would take place, supporting a Stranski-Krastanov growth mechanism.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据