The pressure dependence of the solid state structure of biphenyl from DFT calculations

Abstract

In this work we theoretically investigated the characteristics of the structure of biphenyl at zero temperature. The calculations were carried out with density functional theory using periodic boundary conditions. Semiempirical van der Waals (vdW) corrections were applied. We focused on the phenyl–phenyl dihedral angle and its shift with increasing pressure. We furthermore investigated the bond lengths of different bonds during the compression. The experimental transition pressure of a phase transition could be reproduced with satisfactory accuracy.