Related papers: Ab initio simulation of amorphous graphite
Nanostructuring of graphene is in part motivated by the requirement to open a gap in the electronic band structure. In particular, a periodically perforated graphene sheet in the form of an antidot lattice may have such a gap. Such systems…
The structural and electrical characterizations of mechanically-milled (MM) amorphous fast ionic conductors (a-FICs), viz. xAgI (100-x)[0.67 Ag\_2 O-0.33V\_2O\_5] (x = 40, 50, 55 and 70) have been reported. The amorphisation is restricted…
Intercalation at the graphene/SiC interface provides a controlled route to stabilize atomically thin layers with properties distinct from their bulk counterparts. In this platform, the structure and stability of the intercalated phase…
We present a comprehensive study of the band structure of two- and three-dimensional hexagonal layered materials using Landau Level optical Hall effect spectroscopy investigations, employing graphene and graphite as model systems. We study…
In the previous report [Phys. Rev. B {\bf{62}} 13812 (2000)], by proposing the mechanism under which electric conductivity is caused by the activational hopping conduction with the Wigner surmise of the level statistics, the…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
Recently, the prospects for amorphous phases of graphene (a-G) have been explored computationally. Initial models were flat, and contained odd-member rings, while maintaining three-fold coordination and sp2 bonding. Upon relaxation,…
We determine from first-principles the finite-temperature properties--linewidths, line shifts, and lifetimes--of the key vibrational modes that dominate inelastic losses in graphitic materials. In graphite, the phonon linewidth of the…
In two dimensions chaotic level-statistics is expected for massless Dirac fermions in the presence of disorder. For weakly disordered graphene flakes with zigzag edges the obtained level-spacing distribution in the Dirac region is neither…
The direct experimental probing of locally varying lattice parameters and anisotropic lattice deformations in atomic multilayers is extremely challenging. Here, we develop a new combined numerical/graphical method for the analysis of…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
Superconductivity with transition temperature $T_c=1.7$ K has been reported in bilayer graphene [1,2]. The main factors, which may shed light on the mechanism of the formation of this superconductivity, are the following. Superconductivity…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The dynamic conductivity \sigma(\omega) of graphene in the presence of diagonal white noise disorder and quantizing magnetic field B is calculated. We obtain analytic expressions for \sigma(\omega) in various parametric regimes ranging from…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…
Few layer graphene/carbon (FLG/C) composites are prepared directly via the rapid and simple exfoliation of expanded graphite in the presence of carbon based natural precursors (i.e. protein, polysaccharide) in water, followed by…
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on MAC@N's structural and…
A 3D layered system of charges with logarithmic interaction parallel to the layers and random dipoles is studied via a novel variational method and an energy rationale which reproduce the known phase diagram for a single layer. Increasing…