Localized nonlinear excitations of a columnar chain of coronene molecules

TL;DR

This paper investigates the nonlinear dynamics of a chain of coronene molecules, revealing the existence of various localized excitations and how molecular size affects their phonon emission and lifetime.

Contribution

It introduces a molecular dynamics analysis of coronene chains, highlighting the impact of molecular size and internal modes on nonlinear excitations.

Findings

Coronene chains support acoustic solitons, rotobreathers, and discrete breathers.

Larger molecules increase internal degrees of freedom and phonon emission.

Excitation lifetimes decrease with increasing molecular size.

Abstract

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.