Structural and Electronic Properties of Defect‐Free and Defect‐Containing Polypropylene: A Computational Study by van der Waals Density‐Functional Method

This paper presents a study on structural and electronic properties of bulk polypropylene – one of the fastest growing engineering plastics – based on density‐functional calculations. The use of recently developed non‐local van der Waals functionals to approximate the exchange–correlation energy is crucial for a good description of structural properties. Various types of chemical imperfections, their impacts on electronic properties of polypropylene are also studied.