Interactions between two identical polymer chains studied with first-principles calculations

Abstract

Results of parameter-free calculations on the interactions between two otherwise isolated, infinite, linear, polymeric chains are reported and discussed. The systems considered are (i) two hydrogen fluoride chains (as an example of a hydrogen-bonded polymer) and (ii) two carbon chains (as an example of a conjugated polymer). It is demonstrated that the interactions are larger than usually assumed for such systems. As a consequence of the results it is suggested that a soliton initially confined to a single chain will lead to distortions of neighboring chains and thus become a three-dimensional defect.