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Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances,…
Scanning probe imaging and manipulation of matter is of crucial importance for nanoscale science and technology. However, its resolution and ability to manipulate matter at the atomic scale is limited by rather poor control over the fine…
Recently Zheng and Jiang [PRL 88, 045503 (2002)], based on static models, have proposed that multiwalled carbon nanotubes could be the basis for a new generation of nanooscilators in the several gigahertz range. In this work we present the…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…
Highly oriented pyrolytic graphite (HoPG) may be the only known monatomic crystal with the ability to host naturally formed moire patterns on its cleaved surfaces, which are coherent over micrometer scales and with discrete sets of twist…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…
It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…
We have performed polarization-dependent ultrafast pump-probe spectroscopy of a film of aligned single-walled carbon nanotube bundles. By taking into account imperfect nanotube alignment as well as anisotropic absorption cross sections, we…
This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion…
We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers.…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
Here we present graphene-based nanoelectromechanical switch with the vertical carbon nanotube electrode via classical molecular dynamics simulations. The carbon nanotube is grown in the center of the square hole and the graphene covers on…
We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy…
Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…
Carbon nanotubes are nano-objects with quite anisotropic properties, for example the mechanical properties in longitudinal and radial directions differ significantly. This feature of the carbon nanotubes yields many interesting phenomena…