title: Controlling bending and twisting of conjugated polymers via solitons.
abstract: A strong generic coupling between self-localized solitons and conformations of a pi-conjugated polymer chain is demonstrated through ab initio calculations and the underlying mechanisms revealed by using an extended Hubbard model. We show that significant chain bending and twisting of trans- and cis-polyacetylene result from torque imbalances among atom-centered orbitals and the steric instability at single-bond cis-centers, respectively. The soliton-induced conformational effects create sufficient strains to provide an intrinsic high-strain-rate actuation mechanism in optical excitation processes.
authors.affiliation: Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
authors.forename: Xi
authors.initials: X
authors.lastname: Lin
authors.forename: Ju
authors.initials: J
authors.lastname: Li
authors.forename: Sidney
authors.initials: S
authors.lastname: Yip
mesh_terms: D000465:Algorithms; D007536:Isomerism; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers