覆盖层
成核
材料科学
氧化物
吸附
化学物理
氧气
密度泛函理论
结晶学
物理化学
化学
热力学
计算化学
物理
有机化学
冶金
作者
Liang Li,Xi Mi,Yunfeng Shi,Guangwen Zhou
标识
DOI:10.1103/physrevlett.108.176101
摘要
Using density-functional theory within the generalized gradient approximation, we investigate the energetics of oxygen subsurface adsorption governing the onset of bulk oxidation of Cu(100) surface. It shows that the presence of boundaries formed from merged missing-row nanodomains mismatched by a half unit-cell leads to preferred oxygen adsorption at the subsurface tetrahedral sites. The resulting Cu-O tetrahedrons along the domain boundary strikingly resemble that of the bulk oxide phase of ${\mathrm{Cu}}_{2}\mathrm{O}$. These results provide direct atomic-scale insight into the microscopic origin of the crystallographic orientation relationships for oxide overlayer growth. Our results also suggest that the oxidation of an atomically flat terrace can still be a heterogeneous nucleation process controlled by defects in the oxygen-chemisorbed adlayer.
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