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First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
The honeycomb carbon structure of graphene and nanotubes has a dynamics which can give rise to a spectrum. This can be excited via the interaction with an external electromagnetic field. In this work, non-linear waves on graphene and…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…
Pristine graphene interacts relatively weakly with Al, which is a specie of importance for novel generations of metal-ion batteries. We employ DFT calculations to explore the possibility of enhancing Al interaction with graphene. We…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets.…
We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…
The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be…
Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal…