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

Limin Chen, Jie Qu (), Zhikuo Tao (), Qiyun Xie (), Guozhi Xie () and Jiangwei Chen ()
Additional contact information
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

International Journal of Modern Physics C (IJMPC), 2017, vol. 28, issue 10, 1-18

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.

Keywords: DFT; high-pressure; structural transformation; electronic structure; absorption spectra (search for similar items in EconPapers)
Date: 2017
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S012918311750125X
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:28:y:2017:i:10:n:s012918311750125x

Ordering information: This journal article can be ordered from

DOI: 10.1142/S012918311750125X

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().