Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes

Toraman, Gözdenur; Sert, Elif; Gülaşık, Hasan; Toffoli, Daniele; Üstünel, Hande; Gürses, Ercan

doi:10.1016/j.commatsci.2021.110320

Cited by 6 publications

(1 citation statement)

References 39 publications

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“…The main features of the electronic structure of the prototype pristine SWCNT and Oxy-SWCNTs are reproduced upon adsorption of the cellulose chain, and there is no strong hybridization of the orbital characters observed. Similar behavior is observed in weakly bonded systems studied by Jelili et al and Toraman et al [37,55]. We are aware that the conventional DFT methods underestimate the bandgap of semiconductors and insulators.…”

Section: Electronic Structuresupporting

confidence: 82%

First-Principles Insights on the Bonding Mechanism and Electronic Structure of SWCNT and Oxygenated-SWCNT Functionalized by Cellulose Biopolymer

Munio,

Pido,

Ambolode II

2023

NHC

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Here, we report the bonding mechanism and electronic structure of single-walled carbon nanotube and oxygenated single-walled carbon nanotube functionalized by cellulose chain using first-principles density functional theory. Analysis of the optimized molecular configuration and charge redistribution of the nanohybrid indicates that the cellulose chain binds with the prototype single-walled carbon nanotube and oxygenated single-walled carbon nanotube via physisorption. The cellulose chain adsorption on the single-walled carbon nanotube preserved its electronic structure. On the other hand, the electronic structure of the oxygenated single-walled carbon nanotube and cellulose complex reveals that the electronic states of the cellulose tend to populate in the forbidden gap, thus, lowering the bandgap of the overall complex. The electronic structure of the complex can be considered as the superposition of its constituents in which no significant hybridization of the orbital characters is observable. The findings confirm that cellulose is indeed suitable for the non-covalent functionalization of single-walled carbon nanotubes and provide new insights into the electronic structure of the oxygenated single-walled carbon nanotube/cellulose complex.

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Section: Electronic Structuresupporting

confidence: 82%