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Register a new userStructure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
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We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated nanoribbons, we find that the most stable armchair and zigzag configurations are characterized by a non-metallic/non-magnetic nature, and are compatible with Clars sextet rules, well known in organic chemistry. In particular, we predict that, at thermodynamic equilibrium, neutral GNRs in oxygen-rich atmosphere should preferentially be along the armchair direction, while water-saturated GNRs should present zigzag edges. Our results promise to be particularly useful to GNRs synthesis, since the most recent and advanced experimental routes are most effective in water and/or ammonia-containing solutions.
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We use the robust nearest-neighbour tight-binding approximation to study on the same footing interband dipole transitions in narrow-bandgap carbon nanotubes and graphene nanoribbons. It is demonstrated that curvature effects in metallic single-walled carbon nanotubes and edge effects in gapless graphene nanoribbons not only open up bang gaps, which typically correspond to THz frequencies, but also result in a giant enhancement of the probability of optical transitions across these gaps. Moreover, the matrix element of the velocity operator for these transitions has a universal value (equal to the Fermi velocity in graphene) when the photon energy coincides with the band-gap energy. Upon increasing the excitation energy, the transition matrix element first rapidly decreases (for photon energies remaining in the THz range but exceeding two band gap energies it is reduced by three orders of magnitude), and thereafter it starts to increase proportionally to the photon frequency. A similar effect occurs in an armchair carbon nanotube with a band gap opened and controlled by a magnetic field applied along the nanotube axis. There is a direct correspondence between armchair graphene nanoribbons and single-walled zigzag carbon nanotubes. The described sharp photon-energy dependence of the transition matrix element together with the van Hove singularity at the band gap edge of the considered quasi-one-dimensional systems make them promising candidates for active elements of coherent THz radiation emitters. The effect of Pauli blocking of low-energy interband transitions caused by residual doping can be suppressed by creating a population inversion using high-frequency (optical) excitation.
We study the low energy spin excitations of zigzag graphene nanoribbons of varying width. We find their energy dispersion at small wave vector to be dominated by antiferromagnetic correlations between the ribbons edges, in accrodance with previous calculations. We point out that spin wave lifetimes are very long due to the semi-conducting nature of the electrically neutral nanoribbons. However, application of very modest gate voltages cause a discontinuous transition to a regime of finite spin wave lifetime. By further increasing doping the ferromagnetic alignments along the edge become unstable against transverse spin fluctuations. This makes the experimental detection of ferromagnetism is this class of systems very delicate, and poses a difficult challenge to the possible uses of these nanoribbons as basis for spintronic devices.
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose behaviour and properties compared among each other are far from understood. After proving successful the synthesis of these nanostructured materials in recently published work, we have now been able to study their oxidation stability systematically by using resonance Raman spectroscopy. Surprisingly, the linear carbon chains, which have been theoretically predicted to be very unstable, are actually thermally stable up to 500 {deg}C assisted by the protection of the carbon nanotube hosts. Besides, longer linear carbon chains inside narrower CNTs are more stable than the shorter ones inside larger tubes, suggesting that the thermal stability not only depends on the length of linear carbon chains alone, but it is correlated with the confinement of the host tubes in a more complicated manner. In addition, graphene nanoribbons come overall in view as the most stable confined structures. On the other hand, peculiarities like the higher stability of the (6,5) CNT over its (6,4) counterpart allow this study to provide a solid platform for further studies on the application of these 1D nanocarbons (including true 1D linear carbon chains) at ambient conditions.
The k.p method is a semi-empirical approach which allows to extrapolate the band structure of materials from the knowledge of a restricted set of parameters evaluated in correspondence of a single point of the reciprocal space. In the first part of this review article we give a general description of this method, both in the case of homogeneous crystals (where we consider a formulation based on the standard perturbation theory, and Kanes approach) and in the case of non-periodic systems (where, following Luttinger and Kohn, we describe the single-band and multi-band envelope function method and its application to heterostructures). The following part of our review is completely devoted to the application of the k.p method to graphene and graphene-related materials. Following Andos approach, we show how the application of this method to graphene results in a description of its properties in terms of the Dirac equation. Then we find general expressions for the probability density and the probability current density in graphene and we compare this formulation with alternative existing representations. Finally, applying proper boundary conditions, we extend the treatment to carbon nanotubes and graphene nanoribbons, recovering their fundamental electronic properties.
We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 r{A} to 14 r{A}. We show that the NRs-graphite substrate acts as an effective filter for CO$_2$. Our study is based on Molecular Dynamics (MD) simulations. Methane is considered a spherical molecule, and carbon dioxide is represented as a linear rigid body. Graphite is modeled as a continuous material, while the NRs are approached atomistically. We observe that when the NRs are placed 6 r{A} above the graphite surface, methane is blocked out, while CO$_2$ molecules can diffuse and be collected in between the NRs and the graphite surface. Consequently, the selectivity of CO$_2$ is extremely high. We also observe that the initial rate of adsorption of CO$_2$ is much higher than CH$_4$. Overall we show that the filter can be optimized by controlling the gap between NRs and the NRs-graphite separation.
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