First-principles insights into the structural and electronic properties of polytetrafluoroethylene in its high-pressure phase (form III)
Autor: | Giulio Fatti, Alessandra Ciniero, Daniele Dini, Maria Clelia Righi |
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Přispěvatelé: | Engineering & Physical Science Research Council (EPSRC), Fatti, Giulio, Righi, M. C., Dini, Daniele, Ciniero, Alessandra |
Rok vydání: | 2019 |
Předmět: |
Materials science
02 engineering and technology 010402 general chemistry 01 natural sciences Physical Chemistry 09 Engineering chemistry.chemical_compound 10 Technology Energy Harvesting Physical and Theoretical Chemistry Composite material Electronic properties chemistry.chemical_classification Harvester Polytetrafluoroethylene Nanogenerator Polymer 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy chemistry High pressure 0210 nano-technology 03 Chemical Sciences |
Zdroj: | The Journal of Physical Chemistry C Journal of physical chemistry. C. (Online) 123 (2019): 6250–6255. doi:10.1021/acs.jpcc.8b11631 info:cnr-pdr/source/autori:Fatti G.; Righi M.C.; Dini D.; Ciniero A./titolo:First-Principles Insights into the Structural and Electronic Properties of Polytetrafluoroethylene in Its High-Pressure Phase (Form III)/doi:10.1021%2Facs.jpcc.8b11631/rivista:Journal of physical chemistry. C. (Online)/anno:2019/pagina_da:6250/pagina_a:6255/intervallo_pagine:6250–6255/volume:123 |
Popis: | Polytetrafluoroethylene (PTFE), commercially known as Teflon, is one the most effective insulating polymers for a wide range of applications because of its peculiar electronic, mechanical, and thermal properties. Several studies have attempted to elucidate the structural and electronic properties of PTFE; however, some important aspects of its structural and electronic characteristics are still under debate. To shed light on these fundamental features, we have employed a first-principles approach to optimize the two coexisting PTFE structures (monoclinic and orthorhombic) at high pressure by using the characteristic zigzag planar chain configuration. Our electronic analysis of the optimized structures shows charge transfer from carbons to fluorines, supporting the PTFE electronegative character. In addition, band structure calculations show that the band gap is estimated to be around 5 eV, which correlates with previous studies. Moreover, the analysis of the valence and conduction states reveals an intrachain and an interchain character of the charge distribution, suggesting additional insights into the PTFE electronic properties. |
Databáze: | OpenAIRE |
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