Surface band structure of the reconstructed Ir(001)-(5×1) surface

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-03-10 DOI:10.1016/j.susc.2024.122472

H. Ishida

引用次数: 0

Abstract

It is well known that the atomic structure of the Ir(001)-(5 × 1) surface consists of a quasi-hexagonal topmost layer on top of quadratic substrate layers. In the present work, we investigate how the electronic structure of Ir(001)-(1 × 1) is modified by the (5 × 1) reconstruction. For this purpose, we perform a first-principles density functional theory (DFT) calculation for semi-infinite Ir(001)-(1 × 1) and -(5 × 1) surfaces by employing the surface embedded Green’s function technique. It will be shown that surface bands on the (1 × 1) surface are strongly modified upon reconstruction. At the same time, we will demonstrate that one-dimensional (1D) surface bands localized in atomic rows in the $[110]$ direction characterizing the buckled hexagonal layer emerge on the reconstructed surface.

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重构的 Ir(001)-(5×1)表面带状结构

众所周知，Ir(001)-(5 × 1)表面的原子结构由四边形基底层上的准六边形顶层组成。在本研究中，我们研究了 Ir(001)-(1×1)的电子结构是如何被 (5 × 1) 重构所改变的。为此，我们采用表面嵌入格林函数技术，对半无限 Ir(001)-(1×1)和-(5×1)表面进行了第一原理密度泛函理论（DFT）计算。结果表明，(1 × 1) 表面上的表面带在重构后发生了强烈变化。同时，我们还将证明在重构后的表面上出现了一维（1D）表面带，这些表面带定位在[110]方向的原子行中，是降压六边形层的特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

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.