Related papers: Using molecular dynamics to investigate the drivin…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
For centuries, cutting and folding the papers with special patterns have been used to build beautiful, flexible and complex three-dimensional structures. Inspired by the old idea of kirigami (paper cutting), and the outstanding properties…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
A recent experimental study showed that an induced folded flap of graphene can spontaneously drive itself its tearing and peeling off a substrate, thus producing long, micrometer sized, regular trapezoidal-shaped folded graphene…
The self-retracting motion of a graphene flake on a stack of graphene flakes is studied using molecular dynamics simulations. It is shown that in the case when the extended flake is initially rotated to an incommensurate state, there is no…
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's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with…
We combine large-scale atomistic modelling with continuum elastic theory to study the shapes of graphene sheets embedding nanoscale kirigami. Lattice segments are selectively removed from a flat graphene sheet and the structure is allowed…
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We focus here on the emerging use of liquid Cu catalysts, which…
It is significant to prepare large area of high quality graphene for the study of the characteristics of graphene and the research of the nano-devices based on graphene. This paper summarizes the experiment progresses and mechanism of…
The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
We examine the competition between adhesive and bending energies for few-layered graphene samples placed on rigid, microscale-corrugated substrates. Using atomic force microscopy, we show that the graphene undergoes a sharp "snap-through"…
Understanding the relationship between the microstructures and overall properties is one of the basic concerns for the material design and applications. As a ubiquitous structural configuration in nature, the folded morphology is also…
Graphene kirigami (patterned cuts) can be an effective way to improve some of the graphene mechanical and electronic properties. In this work, we report the first study of the mechanical and ballistic behavior of single and multilayered…