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Intermolecular interactions in solid benzene.

G J Kearley1, M R Johnson, J Tomkinson

  • 1Department of Radiation, Radionuclides and Reactors, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB Delft, The Netherlands. g.j.kearley@tnw.tudel.nl

The Journal of Chemical Physics
|February 8, 2006
PubMed
Summary
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Density-functional theory (DFT) calculations reveal strong coupling between benzene molecular vibrations. Small changes in crystal size significantly impact lattice dynamics and molecular interactions.

Area of Science:

  • Solid State Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding molecular vibrations and lattice dynamics is crucial for predicting material properties.
  • Benzene and its deuterated forms serve as model systems for studying intermolecular interactions and crystal dynamics.

Purpose of the Study:

  • To calculate lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals.
  • To compare theoretical predictions with experimental inelastic neutron-scattering data.
  • To investigate the coupling between molecular modes and the sensitivity to crystal cell size.

Main Methods:

  • Utilizing force constants derived from density-functional theory (DFT) calculations.
  • Performing inelastic neutron-scattering (INS) experiments for spectral comparison.

Related Experiment Videos

  • Analyzing the influence of lattice parameter variations on vibrational frequencies.

    • Main Results:

    • A minor adjustment (0.5%) in lattice parameters yielded real lattice-mode frequencies across the Brillouin zone.
    • Strong coupling observed between wagging and breathing modes away from the zone center.
    • Identified two primary interactions governing benzene crystal dynamics: strong in-layer interactions and weaker inter-layer interactions.
    • Demonstrated that alterations in lattice parameters affect inter-layer interactions, consequently modifying lattice dynamics.
    • Observed a small auxetic effect where elongation along the b-axis induced expansion in the ac-plane.

    Conclusions:

    • DFT calculations accurately predict benzene crystal dynamics when accounting for minor lattice parameter adjustments.
    • Intermolecular interactions, particularly H-atom to ring interactions, are key drivers of benzene's lattice dynamics.
    • Benzene crystals exhibit auxetic behavior, showing coupled responses to dimensional changes.