Computational quantum mechanics-based study of conduction in iodine doped polyethylene

Interaction between iodine and polyethylene relevant to conduction has been studied through the use of density functional theory. The interaction between I₂ and polyethylene was characterized on an atomic level, and the role of I₂ in linking the polymer chains electronically was demonstrated. The viability of a previously proposed conduction process in iodine doped polyethylene was demonstrated using quantum mechanical parameters.