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• W4313291856 abstract "Abstract This work was inspired by new experimental findings where we discovered a two-dimensional (2D) material comprised of titanium-oxide-based one-dimensional (1D) sub-nanometer filaments. Preliminary results suggest that the 2D material contains considerable amounts of carbon, C, in addition to titanium, Ti, and oxygen, O. The aim of this study is to investigate the low-energy, stable atomic forms of 2D titanium carbo-oxides as a function of C content. Via a combination of first-principles calculations and an effective structure sampling scheme, the stable configurations of C-substitutions are comprehensively searched by templating different 2D TiO 2 polymorphs and considering a two O to one C replacement scheme. Among the searched stable configurations, a structure where the (101) planes of anatase bound the top and bottom surfaces with a chemical formula of <?CDATA ${text{Ti}}{{text{C}}_{1/4}}{{text{O}}_{3/2}}$?> <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML overflow=scroll> <mml:mrow> <mml:mtext>Ti</mml:mtext> </mml:mrow> <mml:mrow> <mml:msub> <mml:mrow> <mml:mtext>C</mml:mtext> </mml:mrow> <mml:mrow> <mml:mn>1</mml:mn> <mml:mrow> <mml:mo>/</mml:mo> </mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> </mml:mrow> <mml:mrow> <mml:msub> <mml:mrow> <mml:mtext>O</mml:mtext> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> <mml:mrow> <mml:mo>/</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> was of particularly low energy. Furthermore, the variations in the electronic band structure and chemical bonding environments caused by the high-content C substitution are investigated via additional calculations using a hybrid exchange-correlation functional." @default.
• W4313291856 created "2023-01-06" @default.
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• W4313291856 date "2022-12-20" @default.
• W4313291856 modified "2023-09-24" @default.
• W4313291856 title "Structural and electronic properties of two-dimensional titanium carbo-oxides" @default.
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• W4313291856 doi "https://doi.org/10.1088/2053-1583/aca8b7" @default.
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