Physica Status Solidi b 255, 1700036 (2018)

ISSN: 0370-1972, SCI

Structural and electronic properties of defect-free and defect-containing polypropylene: a computational study by van der Waals density-functional method

Huy-Viet Nguyen and Thinh H. Pham

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.

URL: https://doi.org/10.1002/pssb.201700036

DOI: 10.1002/pssb.201700036

Download: