title: Combined experimental and computational study of high-pressure behavior of triphenylene.
abstract: We have performed measurements of Raman scattering, synchrotron x-ray diffraction, and visible transmission spectroscopy combined with density functional theory calculations to study the pressure effect on solid triphenylene. The spectroscopic results demonstrate substantial change of the molecular configuration at 1.4 GPa from the abrupt change of splitting, disappearance, and appearance of some modes. The structure of triphenylene is found be to stable at high pressures without any evidence of structural transition from the x-ray diffraction patterns. The obtained lattice parameters show a good agreement between experiments and calculations. The obtained band gap systematically decreases with increasing pressure. With the application of pressure, the molecular planes become more and more parallel relative to each other. The theoretical calculations indicate that this organic compound becomes metallic at 180 GPa, fueling the hope for the possible realization of superconductivity at high pressure.
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, China.|Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China.|Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA.
authors.forename: Xiao-Miao
authors.initials: XM
authors.lastname: Zhao
authors.affiliation: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.
authors.forename: Guo-Hua
authors.initials: GH
authors.lastname: Zhong
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, China.
authors.forename: Jiang
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China.
authors.forename: Qiao-Wei
authors.initials: QW
authors.lastname: Huang
authors.affiliation: Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA.
authors.forename: Alexander F
authors.initials: AF
authors.lastname: Goncharov
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Hai-Qing
authors.initials: HQ
authors.lastname: Lin
authors.affiliation: Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China.|Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA.
authors.forename: Xiao-Jia
authors.initials: XJ
authors.lastname: Chen