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

Literature Information

Publication Date 2013-10-14
DOI 10.1039/C3CP53680G
Impact Factor 3.676
Authors

Oliver Potzel, Gerhard Taubmann


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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