相关论文: Using molecular dynamics to investigate the drivin…

The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…

Graphene forms from a relatively dense, tightly-bound C-adatom gas, when elemental C is deposited on or segregates to the Ru(0001) surface. Nonlinearity of the graphene growth rate with C adatom density suggests that growth proceeds by…

Graphene, a hexagonal sheet of $sp^2$-bonded carbon atoms, has extraordinary properties which hold immense promise for future nanoelectronic applications. Unfortunately, the popular preparation methods of micromechanical cleavage and…

The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…

This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…

Although the corresponding carbon-metal interactions can be very different, a similar nonlinear growth behavior of graphene has been observed for different metal substrates. To understand this interesting experimental observation, a…

The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers were simulated using a composite method consisting of…

We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…

Kirigami, a traditional Japanese art of paper-cutting, has recently been explored for its elastocaloric effect (ECE) in kirigami-based materials (KMs), where applying strain induces temperature changes. In this study, we investigate the ECE…

The interaction of graphene with neighboring materials and structures plays an important role in its behavior, both scientifically and technologically. The interactions are complicated due to the interplay between surface forces and…

The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial graphene growth…

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…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…

Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…

The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…

A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…

Graphene is a model system for the study of electrons confined to a strictly two-dimensional layer1 and a large number of electronic phenomena have been demonstrated in graphene, from the fractional2, 3 quantum Hall effect to…

Modeling of wrinkles and folds formation in single and multilayer graphene sheets lying on flat deformable (polymer) substrates has been carried out. It is shown that the deformability of the substrate leads to the appearance of significant…