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In this theoretical study, the H2 adsorption is considered in a novel system formed by a 6,6 carbon nanotube fragment and a planar graphene layer portion, when they are separated 4.
There is greater H2 adsorption inside the carbon nanotube than in the interstitial space between the graphene layer and the carbon nanotube. The results are compared with the way the H2 molecule is adsorbed upon a lonely graphene layer and inside or outside the 6,6 carbon nanotube.
It is studied if in the interstitial space close to the middle point between the wall and the graphene layer the hydrogen molecule could be adsorbed with a greater binding energy that in any other case. This was not possible for the selected supercell, but there are given some suggestions to be explored using a nanotube with smaller radii or increasing the size of the supercellthat perhaps can optimize the binding energy for H2 adsorption.
A general result is that the size of the cubic supercell can be selected to confine not only hydrogen inside the carbon nanotube but also in the interstitial space between the carbon nanotube wall and the graphene layer. It is believed that the studied system or a modification of this could sooner or later be used in a competitive way in comparison with other H2 storage materials respect to the hydrogen adsorption and desorption process.
The nature of the interaction between the substrate and the graphene is critical in terms of impact upon the graphene electron dispersion relation, and in terms of charge transfer. We present here the results of density functional simulations of 4H-SiC—graphene heterostructures using large, periodic simulation supercells.
Four kinds of three-dimensional structure of graphane are investigated using first-principles method. It is found that the energy of four different structures has little difference, so the conclusion can be drawn that the four structures are likely to exist synchronously in experiments.
The geometrical structures, the electronic structures, and the NH3 adsorption properties of pure and B-doped graphene have been investigated using density-functional theory.
The density of states DOS of pure and B-doped graphene, the adsorption configurations and the adsorption energies of NH3 adsorbed on pure and B-doped graphene, and the charge transfer between NH3 and B-doped graphene have been calculated in details. The results indicate that boron doping can enhance the DOS at the Fermi level and slightly enhance the physical adsorption of NH3 on the surface of graphene.
Furthermore, the doping of boron can result in the charge redistribution of graphene, which can induce the charge transfer between NH3 and graphene and change the transport properties of graphene.
Our focus is on the graphene under a magnetic field with Landau levels i. In our theory, the graphene is modelled by a conventional fermion on a honeycomb lattice and the finite electric field is by a static potential. A possible candidate of this kind of system is a grapheneQuantumDot, which we also discussed in the light of our theory.Graphene Chemistry: Theoretical Perspectives presents recent exciting developments to correlate graphene’s properties and functions to its structure through state-of-the-art computational studies.
This book focuses on the chemistry aspect of the structure-property relationship for many fascinating derivatives of graphene; various properties.
In this paper, we present a detailed study on the thermal conductivity of hydrogenated graphene using non-equilibrium molecular dynamics (NEMD) simulations, with the aim to answer the questions raised above.
The graphene lattice is oriented in a way that the angle between the armchair direction (AC) and the y-axis is θ. Hence, the angle between the zigzag direction (ZZ) and the x-axis is 30° − θ.
Theoretical prediction for reaction temperature and pressure is in good agreement with the experimental conditions. This work outlines a way by ALD to selectively decorate and passivate the zigzag and armchair edges of graphene nanoribbons, which have significantly different electrical and .
The electronic transport properties of hybrid nanoribbons constructed by substituting zigzag graphane nanoribbons (ZGaNRs) into zigzag graphene nanoribbons (ZGNRs) are investigated with the non-equilibrium Green’s function method and the density functional theory.
Both symmetric and asymmetric ZGNRs are considered. The electronic . the zigzag edges of single layer graphene nanostructures that are longer than three to four repeat units are always magnetic, irrespective of other regular or irregular edges.