Nguyễn Huy Việt, Thinh H. Pham (2017). Structural and Electronic Properties of Defect-Free and Defect-Containing Polypropylene: A Computational Study by van der Waals Density-Functional Method. Physica Status Solidi B-Basic Solid State Physics 255 (3), 1700036. (ISI, IF = 1.674)
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.
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