相关论文: Transport of fullerene molecules along graphene na…
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…
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…
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…
Fullerene peapods, that is carbon nanotubes encapsulating fullerene molecules, can offer enhanced functionality with respect to empty nanotubes. However, the present incomplete understanding of how a nanotube is affected by entrapped…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
We have investigated the main scattering mechanisms affecting mobility in graphene nanoribbons using detailed atomistic simulations. We have considered carrier scattering due to acoustic and optical phonons, edge roughness, single defects,…
The structure and motion of carbon and h-BN nanotubes (NTs) deposited on graphene is inquired theoretically by simulations based on state-of-the-art interatomic force fields. Results show that any typical cylinder-over-surface approximation…
Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In…
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…
The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences…
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…
We report an experimental investigation of the edge effect on the room-temperature transport in graphene nanoribbon and graphene sheet (both single-layer and bilayer). By measuring the resistance scaling behaviors at both low and high…
We investigate the motion of a nano tippe top, which is formed from a C60 fullerene, and which is assumed to be spinning on either a graphene sheet or the interior of a single-walled carbon nanotube. We assume no specific geometric…
Locating and manipulating nano-sized objects to drive motion is a time and effort consuming task. Recent advances show that it is possible to generate motion without direct intervention, by embedding the source of motion in the system…
The lifting, peeling and exfoliation of physisorbed ribbons (or flakes) of 2D material such as graphene off a solid surface are common and important manoeuvres in nanoscience. The feature that makes this case peculiar is the structural…
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of high density of energetic covalent bonds. The…
Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to…
We present numerical studies of quantum walks on \C60 and related graphene structures, to investigate their transport properties. Also known as a \emph{honeycomb lattice}, the lattice formed by carbon atoms in the graphene phase can be…