Related papers: Elastic Properties of Graphyne-based Nanotubes
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…
Graphene/carbon-nanotube (CNT) hybrid material can be useful in energy storage and nanoelectronic technologies. Here we address the CNT-oscillator encapsulated in a graphene-nanoribbon (GNR) trench as a novel design, and investigate its…
The creation of multilayer graphene (Gr), while preserving the brilliant properties of monolayer Gr derived from its unique band structure, can expand the application field of Gr to the macroscale. However, the energy-favorable AB stacking…
This work presents a model that successfully describes the tensile properties of macroscopic fibres of carbon nanotubes (CNTs). The core idea is to treat such a fibre as a network of CNT bundles, similar to the structure of high-performance…
This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…
The unique topology and exceptional properties of carbon nanoscrolls (CNSs) have inspired unconventional nano-device concepts, yet the fabrication of CNSs remains rather challenging. Using molecular dynamics simulations, we demonstrate the…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with…
Carbon-based nanostructures and graphene, in particular, evoke a lot of interest as new promising materials for nanoelectronics and spintronics. One of the most important issue in this context is the impact of external electrodes on…
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene…
Recent works have shown how the electrical properties of graphene nanoribbons (GNRs) show a size-dependence in terms of resistivity, charge neutrality point (CNP) and band structure once their widths drop below approximately 50 nm. It has…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
A recent experiment reports a creation of goldene, which is two-dimensional gold with hexagonal structure. By rolling up the goldene, gold nanotubes (GNT) should exist, but their structural and electronic properties are not understood well.…
The sheet samples of thermally exfoliated graphite (TEG) carbon nanotubes (CNT) composites (TEG CNT cs) were obtained by persulphate oxidation using chemical (CO) and electrochemical (anode) oxidation (ECAO). Electron microscopy reveals…
Recently experiments showed that nodal structural defects are readily formed in the synthesis of single-walled carbon nanotubes (SWNTs) and consequently, SWNTs are likely to deviate from well-defined seamless tubular structures. Here, using…
The synthesis of single-wall carbon nanotubes (SWCNTs) of desired diameters and chiralities is critical to the design of nanoscale electronic devices with desired properties.1-6 The existing methods are based on self-assembly, 7-16…
Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…