Local equilibrium configurations and minimum energy path of carbon nanotubes with Stone-Wales defects and their related pentagon-heptagon lattice defects
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.03.003
Abstract: Abstract The energy landscape over configurational change of defects in carbon nanotube (CNT) is clarified for a variety of distributions of Stone–Wales defects and pentagon–heptagon (5–7) defects using the Peierls–Nabarro dislocation model. Based on the… read more here.
Keywords: energy; stone wales; pentagon heptagon; wales defects ... See more keywords
Effects of single adatom and Stone-Wales defects on the elastic properties of carbon nanotube/polypropylene composites: A molecular simulation study
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Mechanical Sciences"
DOI: 10.1016/j.ijmecsci.2017.08.001
Abstract: Abstract Molecular dynamics (MD) simulations were implemented to investigate the effect of single adatom (SA) and Stone-Wales (SW) defects on the longitudinal elastic properties of unidirectional carbon nanotube (CNT)/polypropylene (PP) composites. The longitudinal Young's moduli… read more here.
Keywords: adatom stone; stone wales; carbon nanotube; wales defects ... See more keywords
Computational assessment of Stone-Wales defects on the elastic modulus and vibration response of graphene sheets
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Mechanical Sciences"
DOI: 10.1016/j.ijmecsci.2021.106702
Abstract: Abstract In this work we assess the influence of Stone-Wales defects on the elastic modulus and vibration responses of single-layered graphene sheets. To this end, the atomic position of the C-atoms within the defective layers… read more here.
Keywords: stone wales; modulus vibration; defects elastic; wales defects ... See more keywords
Band Gap Opening of Doped Graphene Stone Wales Defects: Simulation Study
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DOI: 10.1134/s1063782620010236
Abstract: Abstract We implemented density functional theory to investigate the electronic properties of doped graphene Stone Wales defects. We found that the band gap of nitrogen doped graphene with different orientations of Stone Wales defect could… read more here.
Keywords: band gap; stone wales; doped graphene; wales defects ... See more keywords
Carboxyl Functionalization of N-MWCNTs with Stone–Wales Defects and Possibility of HIF-1α Wave-Diffusive Delivery
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24021296
Abstract: Nitrogen-doped multi-walled carbon nanotubes (N-MWCNTs) are widely used for drug delivery. One of the main challenges is to clarify their interaction with hypoxia-inducible factor 1 alpha (HIF-1α), the lack of which leads to oncological and… read more here.
Keywords: spectroscopy; functionalization; wales defects; stone wales ... See more keywords