A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires

Ajori, S.; Parsapour, H.; Ansari, R.

doi:10.1007/s00894-020-04454-w

Cited by 6 publications

(3 citation statements)

References 61 publications

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“…ICM-RS, partial contributions according to the magnetic dipole components, and induced densities were then exploited to fully rationalize our finding. In general, gold nanowires are systems which, besides chirality, are interesting for their properties, e.g., their propensity to form hybrid structures such as encapsulation in single wall carbon nanowires (SWCN) [ 25 ].…”

Section: Introductionmentioning

confidence: 99%

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

et al. 2021

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We report a computational study at the time-dependent density functional theory (TDDFT) level of the chiro-optical spectra of chiral gold nanowires coupled in dimers. Our goal is to explore whether it is possible to overcome destructive interference in single nanowires that damp chiral response in these systems and to achieve intense plasmonic circular dichroism (CD) through a coupling between the nanostructures. We predict a huge enhancement of circular dichroism at the plasmon resonance when two chiral nanowires are intimately coupled in an achiral relative arrangement. Such an effect is even more pronounced when two chiral nanowires are coupled in a chiral relative arrangement. Individual component maps of rotator strength, partial contributions according to the magnetic dipole component, and induced densities allow us to fully rationalize these findings, thus opening the way to the field of plasmonic CD and its rational design.

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Section: Introductionmentioning

confidence: 99%

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

et al. 2021

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“…This leads to a significant change in the mechanical, surface chemical, electrical, and magnetic properties of enclosed foreign materials [15][16][17][18][19]. In addition, the NWs show higher ductility and strength compared to the bulk structures [20][21][22]. Devices made by 1D NWs have become the center of attention owing to their broad range of applications in nanoelectronics as sensors to detect airborne biological and chemical toxins, structural reinforcements in composite materials, general building blocks for logic and memory circuits, junctions in electronic circuits, and interconnections [22].…”

Section: Introductionmentioning

confidence: 99%

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study

et al. 2021

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The endohedral functionalization of carbon nanotubes (CNTs) with nanowires (NWs), i.e., NWs@CNTs, has been the center of attention in a lot of research due to the applications of NWs@CNTs in nanoelectronic devices, heterogeneous catalysis, and electromagnetic wave absorption. To this end, based on the classical molecular dynamics (MD) simulations, the effect of four pentagonal structures of encapsulated metallic nanowires (mNWs), namely the eclipsed pentagon (E), the deformed staggered pentagon (Ds), staggered pentagon (S), and staggered pentagonal structure without the monatomic chain passing through the centers of the parallel pentagons (R) configurations on the vibrational behavior of CNTs, is investigated. Also, the effects of geometrical parameters such as length and radius of CNTs on the natural frequencies of simulated models are explored. The results illustrate that by increasing the length, the natural frequency of pure CNTs and mNWs@CNTs decreases. In a similar length, mNWs@CNTs possess lower natural frequencies compared to the pure CNTs. According to the results, the highest and lowest natural frequencies are calculated by inserting the S structure of sodium NW and Ds structure of aluminum NW inside their proper armchair CNT, i.e., Na-S NW@ (9,9) CNT and Al-Ds NW@ (7,7) CNT, respectively.

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“…The effect of functional groups on the stiffness and tensile strength of CNTs is a dominant study in mechanical engineering. The number, density, and the distribution type of altered sp 3 hybridized atoms influence Young's modulus, failure strain/stress, and other tensile characteristics of pristine CNTs [34][35][36][37]. Carbene is a functional group that can reduce the electrical conductivity of semiconducting CNTs without depriving their metallic properties [38], in addition to bringing higher solubility and activation energy to the functionalized system [39].…”

Section: Introductionmentioning

confidence: 99%

Fracture analysis and tensile properties of perfect and defective carbon nanotubes functionalized with carbene using molecular dynamics simulations

Ajori

Boroushak

Ansari

2020

J Braz. Soc. Mech. Sci. Eng.

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In this study, the tensile properties and fracture analysis of functionalized carbon nanotubes (CNTs) with carbene are investigated employing the molecular dynamics simulations. Tensile parameters, i.e., Young's modulus, ultimate stress, failure strain, and fracture progress, are determined, and the effects of different attachment types, distribution patterns, the weight percentage of functional groups as well as the presence of defect with various defect weights on the aforementioned values are explored. According to the results, the tensile parameters are highly sensitive to the attachment type of carbene. In general, functionalization reduces the value of tensile parameters, especially when the attachment of carbene to base CNT is perpendicular to the loading direction. Compared to the ultimate stress and the failure strain, Young's modulus is shown to be less affected by functionalization. It is demonstrated that the presence of defect, regardless of functionalization type and distribution pattern, reduces the tensile parameters. This reduction is more pronounced in the case of ultimate stress. Moreover, it is found that the toughness of CNTs reduces by functionalization and the presence of defects. Finally, it is demonstrated that functionalization with carbene and the presence of defects does not have a noticeable effect on the fracture progress of CNTs.

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A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires

Cited by 6 publications

References 61 publications

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study

Fracture analysis and tensile properties of perfect and defective carbon nanotubes functionalized with carbene using molecular dynamics simulations

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