Unveiling diverse coordination-defined electronic structures of reconstructed anatase TiO2(001)-(1 × 4) surface

Xiaochuan Ma, Yongliang Shi, Zhengwang Cheng, Xiaofeng Liu, Jianyi Liu, Ziyang Guo, Xuefeng Cui, Xia Sun, Jin Zhao, Shijing Tan () and Bing Wang ()
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Xiaochuan Ma: University of Science and Technology of China
Yongliang Shi: University of Science and Technology of China
Zhengwang Cheng: Hubei University of Technology
Xiaofeng Liu: Hefei University of Technology
Jianyi Liu: University of Science and Technology of China
Ziyang Guo: University of Science and Technology of China
Xuefeng Cui: University of Science and Technology of China
Xia Sun: University of Science and Technology of China
Jin Zhao: University of Science and Technology of China
Shijing Tan: University of Science and Technology of China
Bing Wang: University of Science and Technology of China

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: Abstract Transition metal oxides (TMOs) exhibit fascinating physicochemical properties, which originate from the diverse coordination structures between the transition metal and oxygen atoms. Accurate determination of such structure-property relationships of TMOs requires to correlate structural and electronic properties by capturing the global parameters with high resolution in energy, real, and momentum spaces, but it is still challenging. Herein, we report the determination of characteristic electronic structures from diverse coordination environments on the prototypical anatase-TiO2(001) with (1 × 4) reconstruction, using high-resolution angle-resolved photoemission spectroscopy and scanning tunneling microscopy/atomic force microscopy, in combination with density functional theory calculation. We unveil that the shifted positions of O 2s and 2p levels and the gap-state Ti 3p levels can sensitively characterize the O and Ti coordination environments in the (1 × 4) reconstructed surface, which show distinguishable features from those in bulk. Our findings provide a paradigm to interrogate the intricate reconstruction-relevant properties in many other TMO surfaces.

Date: 2024
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DOI: 10.1038/s41467-024-46570-8

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