相关论文: Diffusive motion of C60 on a graphene sheet

Nonequilibrium molecular dynamics simulations is used to study the motion of a C60 molecule on a graphene sheet subjected to a temperature gradient. The C60 molecule is actuated and moves along the system while it just randomly dances along…

Inspired by macroscale vehicles, many molecular machines have been synthesized yet. Due to the importance of atomic manipulation at the surface, nanocars are of particular interest. Nanocar wheels play a crucial role in their motion. One of…

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…

The motion of molecules on solid surfaces is of interest for technological applications, but it is also a theoretical challenge. We study the deterministic and thermal diffusive dynamics of a dimer moving on a periodic substrate. The…

It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…

Diffusion of a graphene flake on a graphene layer is analyzed and a new diffusion mechanism is proposed for the system under consideration. According to this mechanism, rotational transition of the flake from commensurate to incommensurate…

Lateral diffusion of molecules on surfaces plays a very important role in various biological processes, including lipid transport across the cell membrane, synaptic transmission and other phenomena such as exo- and endocytosis, signal…

We study the motion of C60 fullerene molecules (buckyballs) and short-length carbon nanotubes on graphene nanoribbons. We demonstrate that the nanoribbon edge creates an effective potential that keeps the carbon structures on the surface.…

Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby…

Here we report a surface curvature-induced directional movement phenomenon, based on molecular dynamics simulations, that a nanoscale water droplet at the outer surface of a graphene cone always spontaneously moves toward the larger end of…

The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…

Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…

We investigate the propagation of surface waves along a spatially dispersive graphene sheet, including substrate effects. The proposed analysis derives the admittances of an equivalent circuit of graphene able to handle spatial dispersion,…

The van de Waals interaction between two graphene sheets is studied at finite temperatures. Graphene's thermal length $(\xi_T = \hbar v / k_B T)$ controls the force versus distance $(z)$ as a crossover from the zero temperature results for…

We study the diffusion of Brownian particles on the surface of a sphere and compute the distribution of solid angles enclosed by the diffusing particles. This function describes the distribution of geometric phases in two state quantum…

We consider the diffusion and spreading of chainlike molecules on solid surfaces. We first show that the steep spherical cap shape density profiles, observed in some submonolayer experiments on spreading polymer films, imply that the…

We examine the structure of the distribution of single particle displacements (van-Hove function) in a broad class of materials close to glass and jamming transitions. In a wide time window comprising structural relaxation, van-Hove…

Using molecular dynamics simulations, we predict an effect of chirality on the conduction of benzene molecules along the surface of carbon nanotubes (CNTs) subjected to a thermal gradient. The group drift velocity of the molecules is found…

The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…