Fig. 5: Equation of states and electronic structures.
From: Narrowing band gap chemically and physically: conductive dense hydrocarbon
a The P-V equation of states based on high-pressure experiments and DFT calculations. The solid and dashed lines represent the third-order Birch-Murnaghan equation of state fitted to the volume data. b The charge density distribution of C48H20 at ambient pressure and 26.2 GPa calculated from crystal structures obtained from SC-XRD data. c Selected band structures at 1 bar, 16.0 and 28.0 GPa. The HOMO and the LUMO come into contact at 28.0 GPa. The distance between the high-symmetry points is normalized for clarity.
