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
Location-dependent Stone-Wales defect in C/BN heteronanotube: A density functional theory approach
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2019.04.023
Abstract: Abstract Ab initio pseudopotential density functional calculations of location-dependent Stone-Wales (SW) defect are performed to investigate the electronic and optical characteristics of (10,0) zigzag-edged hybrid Carbone/Boron-Nitride (C/BN) heteronanotubes which recently have been proposed to exhibit… read more here.
Keywords: dependent stone; location dependent; stone wales; density functional ... See more keywords
Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11441
Abstract: First-principles density functional theory (DFT) computations were adopted to assess the potential application of a boron carbide (BC3) monolayer with point and topological defects as an anode mate... read more here.
Keywords: defect induced; bc3 monolayer; stone wales; induced performance ... See more keywords
Topological Stone-Wales Defects Enhance Bonding and Electronic Coupling at the Graphene/Metal Interface.
Sign Up to like & getrecommendations! Published in 2022 at "ACS nano"
DOI: 10.1021/acsnano.2c01952
Abstract: Defects play a critical role for the functionality and performance of materials, but the understanding of the related effects is often lacking, because the typically low concentrations of defects make them difficult to study. A… read more here.
Keywords: graphene; coupling graphene; stone wales; graphene metal ... See more keywords
Stone–Wales Defect and Vacancy-Assisted Enhanced Atomic Orbital Interactions Between Graphene and Ambient Gases: A First-Principles Insight
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c04729
Abstract: Graphene has magnificent fundamental properties for its application in various fields. However, these fundamental properties have been observed to get perturbed by various agents like intrinsic defects and ambient gases. Degradation as well as p-type… read more here.
Keywords: stone wales; vacancy; graphene; graphene ambient ... See more keywords
Stone—Wales Graphane: Its Structure, Properties, and Thermal Stability
Sign Up to like & getrecommendations! Published in 2019 at "JETP Letters"
DOI: 10.1134/s0021364019220107
Abstract: A new two-dimensional hydrocarbon material formed upon complete chemical bonding of hydrogen to the both sides of Stone-Wales graphene, which is a recently predicted new allotrope of graphene, is numerically studied. The band gap Eg… read more here.
Keywords: stone wales; decomposition channel; properties thermal; wales graphane ... See more keywords
Thermal Stability of Hydrogen Clusters at Graphene and Stone—Wales Graphene Surfaces
Sign Up to like & getrecommendations! Published in 2020 at "Jetp Letters"
DOI: 10.1134/s0021364020110077
Abstract: In the framework of the nonorthogonal tight-binding model, the possibility to form different thermally stable elements of the hydrogen pattern at graphene and Stone—Wales graphene surfaces is studied. The latter material is the recently predicted… read more here.
Keywords: wales graphene; graphene surfaces; hydrogen; stone wales ... See more keywords
Band Gap Opening of Doped Graphene Stone Wales Defects: Simulation Study
Sign Up to like & getrecommendations! Published in 2020 at "Semiconductors"
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
The structural and electronic properties of Stone-Wales defective zigzag/armchair antimonene nanotubes: First-principles calculations
Sign Up to like & getrecommendations! Published in 2022 at "Canadian Journal of Physics"
DOI: 10.1139/cjp-2021-0288
Abstract: Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated using the method of first-principle calculations based on density functional theory (DFT). The possible orientations of zigzag/armchair nanostructures when Stone-Wales defects are formed… read more here.
Keywords: antimonene; antimonene nanotubes; properties stone; wales defective ... See more keywords