Modeling the phase boundaries in Cu(100)-(2√2 × √2)R45°-O missing row reconstruction (MRR) structure

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL
Yu Liu, Rui Zhao, Weiwen Meng, Yanmin Zhang, Xuan Wang, Hengshan Qiu
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Abstract

Although the structure of Cu(100)-(22×2)R45°-O missing row reconstruction (MRR) has been well-established for decades, the detailed structure of its various boundaries remains an untilled area due to the difficulties in obtaining atomically resolved images. Herein, atomic arrangement of the phase boundaries existing in MRR structure was modeled on the basis of scanning tunneling microscopy (STM) investigations. By determining the periodicity and unit structure of MRR in STM images and extending them to boundary region, several types of phase boundaries were identified, resulted respectively from: (1) the mismatch between c(2 × 2)-O patches, (2) the regulation by step edges, and (3) the mismatch between Cu missing rows (MRs). With the modeled structure, it was revealed that the types of the c(2 × 2)-O mismatch induced phase boundaries (OMIPBs) are mainly dominated by the oxygen exposure and in-diffusion barrier. The step edge regulated phase boundaries (SERPBs) are always terminated with Cu-O chain and may represent an intermediate growth stage to larger MRR structure. Comparatively, Cu MRs mismatch is often reconciled by the differently oriented domains between them. As a result, the Cu MRs mismatch induced phase boundaries (CMRMIPBs) are only occasionally observed as Cu-O chains between mismatched Cu MRs that encounter shoulder-to-shoulder. For all studied boundaries, the surrounding MRR domains exhibit obvious orientation preference through inclined packing along the SP direction with the degree closely related with the width of the boundaries.

Abstract Image

Cu(100)-(2√2 × √2)R45°-O缺行重构 (MRR) 结构中的相界建模
虽然 Cu(100)-(22×2)R45°-O 缺行重构(MRR)结构已被证实了几十年,但由于难以获得原子分辨率图像,其各种边界的详细结构仍是一个尚未开发的领域。本文以扫描隧道显微镜(STM)研究为基础,对 MRR 结构中存在的相界的原子排列进行了建模。通过确定 STM 图像中 MRR 的周期性和单元结构并将其扩展到边界区域,确定了几种类型的相界,分别来自:(1) c(2 × 2)-O 补丁之间的错配;(2) 阶梯边缘的调节;(3) 铜缺失行 (MR) 之间的错配。模型结构显示,c(2 × 2)-O 错配诱导相界(OMIPBs)的类型主要受氧暴露和内扩散障碍的影响。阶跃边调节相界(SERPBs)总是以 Cu-O 链终止,可能代表了较大 MRR 结构的中间生长阶段。相比之下,Cu MRs 的不匹配通常是通过它们之间不同取向的畴来调和的。因此,Cu MRs 错配诱导相界(CMRMIPBs)只是偶尔被观察到,在错配的 Cu MRs 之间出现肩并肩的 Cu-O 链。在所有研究的边界中,周围的 MRR 结构域通过沿 SP 方向的倾斜堆积表现出明显的取向偏好,其程度与边界的宽度密切相关。
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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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