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First-principles study of the high-pressure behavior of crystalline benzoic acid

Author

Listed:
  • Limin Chen

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China†School of Physics, The University of Sydney, Sydney, Australia)

  • Jie Qu

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Zhikuo Tao

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Qiyun Xie

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Guozhi Xie

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

  • Jiangwei Chen

    (Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China)

Abstract

In this work, a detailed study of the structural, electronic and optical absorption properties of crystalline benzoic acid in the pressure range of 0–300GPa is performed by density functional theory (DFT) calculations. We found that occur complex transformations in benzoic acid under compression occurs, by analyzing the variation tendencies of the lattice constants, bond lengths and bond angles under different pressures. In the pressure range 0–280GPa, repeated formations and disconnections of hydrogen bonds between H1(P1) atom and O1(P1), O2(P4-x-y-z) atoms occur several times, and a new eight-atom ring (benzoic acid dimer) forms at 100GPa and 280GPa. Then, by analyzing the band gap and density of states (DOS) of benzoic acid, it is found that the crystal undergoes a phase transformation from insulator to semiconductor at 240GPa and it even becomes metal phase at 280GPa. In addition, the relatively high optical activity with the pressure increases of benzoic acid is seen from the absorption spectra, and three obvious structural transformations are also observed at 110, 240 and 290GPa, respectively.

Suggested Citation

  • Limin Chen & Jie Qu & Zhikuo Tao & Qiyun Xie & Guozhi Xie & Jiangwei Chen, 2017. "First-principles study of the high-pressure behavior of crystalline benzoic acid," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 28(10), pages 1-18, October.
    • Handle: RePEc:wsi:ijmpcx:v:28:y:2017:i:10:n:s012918311750125x
    DOI: 10.1142/S012918311750125X
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