相关论文: A comparative study of two molecular mechanics mod…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Defect engineering via parallel cracks has been proposed as a route to tailor the fracture response of graphene. However, atomistic fracture predictions can be strongly sensitive to the interatomic potential. Here, we quantify the effect of…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
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…
The bending rigidity of two-dimensional (2D) materials is a key parameter for understanding the mechanics of 2D NEMS devices. The apparent bending rigidity of graphene membranes at macroscopic scale differs from theoretical predictions at…
We analyze the elastic properties, structural effects, and low-energy physics of a sheared nanoribbon placed on top of graphene, which creates a gradually changing moire pattern. By means of a classical elastic model we derive the strains…
We demonstrate snake-like motion of graphene nanoribbons atop graphene and hexagonal boron nitride (h-BN) substrates using fully-atomistic non-equilibrium molecular dynamics simulations. The sliding dynamics of the edge-pulled nanoribbons…
The characteristics of energy band spectrum of armchair graphene nanoribbons in presence of line defect are analyzed within a simple non-interacting tight-binding framework. In metallic nanoribbons an energy gap may or may not appear in the…
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…
Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
We investigate, in the framework of macroscopic Dirac model, the spectrum, charge density and conductivity of metallic armchair graphene nanoribbons in presence of different mass terms. We reveal the conditions and symmetries governing the…
Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Membranes of suspended two-dimensional materials show a large variability in mechanical properties, in part due to static and dynamic wrinkles. As a consequence, experiments typically show a multitude of nanomechanical resonance peaks,…