Influence of the internal degrees of freedom of coronene molecules on the nonlinear dynamics of a columnar chain

The nonlinear dynamics of a one-dimensional molecular crystal in the form of a chain of planar coronene molecules is analyzed. Using molecular dynamics, it is shown that a chain of coronene molecules supports acoustic solitons, rotobreathers, and discrete breathers. An increase in the size of planar molecules in a chain leads to an increase in the number of internal degrees of freedom. This results in an increase in the rate of emission of phonons from spatially localized nonlinear excitations and a decrease in their lifetime. Presented results contribute to the understanding of the effect of the rotational and internal vibrational modes of molecules on the nonlinear dynamics of molecular crystals.

Automated summary

The nonlinear dynamics of a one-dimensional molecular crystal composed of a chain of planar coronene molecules was analyzed using molecular dynamics. The study found that the chain of coronene molecules supports acoustic solitons, rotobreathers, and discrete breathers. Increasing the size of planar molecules in the chain leads to an increase in the number of internal degrees of freedom, resulting in a higher rate of phonon emission from spatially localized nonlinear excitations and a shorter lifetime. These findings contribute to the understanding of the impact of rotational and internal vibrational modes on the nonlinear dynamics of molecular crystals.