Low-frequency breathers in polyethylene crystal

It is shown both analytically and numerically that three-dimensional low-frequency (acoustic) breathers identified as localized coupled bend and twist nonlinear waves can exist in polyethylene (PE) crystal. Their motion along the chain is accompanied by the simultaneous excitation of both ("zig" and "zag") sub-chains forming PE macromolecule. In the region of a breather one can observe intensive out-of-plane motion of carbon atoms and relatively small displacements in the plane of the zigzag. In spite of this smallness, the "secondary" nonlinear effects turn out to be crucial for the existence of breathers. Both the existence and stability of low-frequency breathers in free motion are confirmed by computer simulation, using the Molecular Dynamics (MD) procedure. The stability of breathers with respect to thermal excitations as well as to mutual collisions and collisions with optical breathers is also discussed. We study also the breathers' formation in different conditions. It turns out that the frequencies and extensions of the breathers can be varied in very narrow regions predicted by our analytical solution. (c) 2008 Published by Elsevier B. V.