Stoichiometric reconstruction of the Al2O3(0001) surface

IF 44.7 1区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Science Pub Date : 2024-09-12 DOI:10.1126/science.adq4744

Johanna I. Hütner, Andrea Conti, David Kugler, Florian Mittendorfer, Georg Kresse, Michael Schmid, Ulrike Diebold, Jan Balajka

引用次数: 0

Abstract

Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. We imaged the basal (0001) plane of α–aluminum oxide (α-Al₂O₃) using noncontact atomic force microscopy with an atomically defined tip apex. The surface formed a complex (

\sqrt{31}

\sqrt{31}

)R±9° reconstruction. The lateral positions of the individual oxygen and aluminum surface atoms come directly from experiment; we determined with computational modeling how these connect to the underlying crystal bulk. Before the restructuring, the surface Al atoms assume an unfavorable, threefold planar coordination; the reconstruction allows a rehybridization with subsurface O that leads to a substantial energy gain. The reconstructed surface remains stoichiometric, Al₂O₃.

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Al2O3(0001) 表面的化学计量重构

材料的宏观特性源于基本的原子尺度细节，然而对于绝缘体来说，解析表面结构仍然是一项挑战。我们利用非接触式原子力显微镜和原子定义的尖端顶点，对α-氧化铝（α-Al2O3）的基底（0001）面进行了成像。表面形成了复杂的 (31 × 31)R±9° 重构。各个氧和铝表面原子的横向位置直接来自实验；我们通过计算建模确定了这些原子与底层晶体体的连接方式。重构前，表面铝原子具有不利的三倍平面配位；重构后，表面下的 O 原子重新杂化，从而获得了大量的能量增益。重构后的表面仍然是化学计量的 Al2O3。

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

Science 综合性期刊-综合性期刊

CiteScore

61.10

自引率

0.90%

发文量

审稿时长

2.1 months

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