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Structural and Electronic Properties of Defect‐Free and Defect‐Containing Polypropylene: A Computational Study by van der Waals Density‐Functional Method
Author(s) -
Nguyen HuyViet,
Pham Thinh H.
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700036
Subject(s) - van der waals force , polypropylene , density functional theory , materials science , electronic structure , chemical physics , computational chemistry , chemistry , composite material , molecule , organic chemistry
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.