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Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1 - 20), designated as n-PP, are taken as finite-size models of the narrowest armchair graphene nanoribbons with hydrogen passivation. The…
Since its discovery in 2004, graphene, a two-dimensional hexagonal carbon allotrope, has generated great interest and spurred research activity from materials science to particle physics and vice versa. In particular, graphene has been…
Here we report two-dimensional (2D) single-crystalline holey-graphyne (HGY) created an interfacial two-solvent system through a Castro-Stephens coupling reaction from 1,3,5-tribromo-2,4,6-triethynylbenzene. HGY is a new type of 2D carbon…
A two-field model provides an unifying framework for elasticity, lattice dynamics and electromechanical coupling in graphene and carbon nanotubes, describes optical phonons, nontrivial acoustic branches, strain-induced gap opening,…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
A major practical barrier for implementing carbon-based electrode arrays with high device-packing density is to ensure large, predictable, and homogeneous sensitivities across the array. Overcoming this barrier depends on quantitative…
Carbon nanowall (CNW) is a two dimensional graphitic nanostructures with many potential applications like field emission, catalyst support for fuel cell and negative electrode for batteries. CNWs were grown here on Si substrates by plasma…
The bands of graphite are extremely sensitive to topological defects which modify the electronic structure. In this paper we found non-dispersive flat bands no farther than 10 meV of the Fermi energy in slightly twisted bilayer graphene as…
Graphene is the first example of truly two-dimensional crystals - it's just one layer of carbon atoms. It turns out to be a gapless semiconductor with unique electronic properties resulting from the fact that charge carriers in graphene…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in electronic devices and sensors. Using density functional…
Few-layer graphene (FLG) is grown on copper and nickel substrates at high rates using a novel flame synthesis method in open-atmosphere environments. Transmittance and resistance properties of the transferred films are similar to those…
We develop a theoretical framework for describing superposed coherent states in graphene quantum systems using the concept of catability as a phase-sensitive metric functional measure. In this case, the formalism quantifies interference…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
We describe a technique which allows a direct measurement of the relative Fermi energy in an electron system using a double layer structure, where graphene is one of the two layers. We illustrate this method by probing the Fermi energy as a…
We investigate optical transitions of non-interacting electron systems consisting of two symmetric energy bands touching each other at the Fermi energy (e.g. graphene at half filling). Optical conductivity is obtained using Kubo formula at…