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

摘要

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.