Core level binding energies of functionalized and defective graphene.

X-ray photoelectron spectroscopy (XPS) is a widely used tool for studying the chemical composition of materials and it is a standard technique in surface science and technology. XPS is particularly useful for characterizing nanostructures such as carbon nanomaterials due to their reduced dimensionality. In order to assign the measured binding energies to specific bonding environments, reference energy values need to be known.

Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations.

Lennard-Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT-water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon-carbon interactions are of the same order as those previously used in the literature but differ significantly for CNT-water interactions. This may partially originate from the fact that in addition to pure vdW interactions the polarization and other quantum mechanics effects are embedded into the LJ-potential.

Effect of gating and pressure on the electronic transport properties of crossed nanotube junctions: formation of a Schottky barrier.

The electronic transport properties of crossed carbon nanotube junctions are investigated using ab initio methods. The optimal atomic structures and the intertube distances of the junctions are obtained using van der Waals corrected density functional theory. The effect of gating on the intertube conductance of the junctions is explored, showing the charge accumulation to the nanotube contact and the charge depletion region at the metal-semiconductor Schottky contact.

Finite-element implementation for electron transport in nanostructures.

We have modeled transport properties of nanostructures using Green's-function method within the framework of the density-functional theory. The scheme is computationally demanding, so numerical methods have to be chosen carefully. A typical solution to the numerical burden is to use a special basis-function set, which is tailored to the problem in question, for example, the atomic-orbital basis.