Ab initio study of the electronic and structural properties of the crystalline polyethyleneimine polymer.
Polyethyleneimine is a very interesting polymer, not only for its extensive use in biological applications, but also for its crystal structure as a double-stranded helix in the anhydrous state. In order to elucidate the electronic bulk properties of the crystalline (or linear) polyethyleneimine built from ethylenediamine molecules in anhydrous conditions, we performed ab initio density functional theory calculations on water-free molecular crystal structures. The resulting polymer is a semiconductor with a small band gap: Eg = 0.40 eV.
Laboratoire de Chimie des Matériaux et Interfaces, Bât. N, Université de Franche-Comté, UFR Sciences & Techniques, 16 route de Gray, 25030 Besancon Cedex, France. guillaume.herlem@univ-fcomte.fr
Guillaume
G
Herlem
Boris
B
Lakard
D003198:Computer Simulation; D004553:Electric Conductivity; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011094:Polyethyleneimine / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry; D012666:Semiconductors
D011108:Polymers; D011094:Polyethyleneimine