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Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Surface Science Reports ( IF 9.8 ) Pub Date : 2015-07-31 , DOI: 10.1016/j.surfrep.2015.07.001
Chiara Gattinoni , Angelos Michaelides

The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and best understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu2O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been shown to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a brief perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.



中文翻译:

氧化物表面和表面氧化的原子细节:以铜及其氧化物为例

金属的氧化和腐蚀是材料科学和技术中的基本问题,已使用多种实验和计算技术对其进行了研究。在这里,我们回顾一些最近的研究,这些研究在我们对氧化铜的原子水平理解上取得了重大进展,氧化铜是研究最深入,理解最深的金属氧化物之一。我们显示出对亚铜(Cu 2O)和氧化铜(CuO)以及它们形成的一些关键过程。实际上,已经证明氧化物的生长与表面是外延的,并且在大多数情况下是通过形成氧化物纳米岛而进行的,该氧化物随着不断的氧气暴露而生长并最终聚结。我们还展示了电子结构计算如何在帮助表征各种Cu氧化物表面的结构和高能方面变得越来越有用。但是,仍然存在许多挑战。例如,不清楚在哪种条件下室温下空气中铜的氧化(称为自然氧化)导致仅形成氧化亚铜膜,或导致形成覆铜层。此外,氧化物岛成核的原子细节仍是未知的。

更新日期:2015-07-31
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