Field Effect and Local Gating in Nitrogen-Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene.

Functionalization of electrodes is a wide-used strategy in various applications ranging from single-molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non-equilibrium Green's function formalism combined with density functional theory, that single-species (N, H, S, Cl, F) termination of graphene nanogap electrodes results in a strong in-gap electrostatic field, induced by species-dependent dipoles formed at the electrode ends. Consequently, the field increases or decreases electronic transport through a molecule (benzene) placed in the nanogap by shifting molecular levels by almost 2 eV in respect to the electrode Fermi level via a field effect akin to the one used for field-effect transistors.

Controlling hydrogenation of graphene on Ir(111).

Combined fast X-ray photoelectron spectroscopy and density functional theory calculations reveal the presence of two types of hydrogen adsorbate structures at the graphene/Ir(111) interface, namely, graphane-like islands and hydrogen dimer structures. While the former give rise to a periodic pattern, dimers tend to destroy the periodicity. Our data reveal distinctive growth rates and stability of both types of structures, thereby allowing one to obtain well-defined patterns of hydrogen clusters.

Bandgap opening in graphene induced by patterned hydrogen adsorption.

Graphene, a single layer of graphite, has recently attracted considerable attention owing to its remarkable electronic and structural properties and its possible applications in many emerging areas such as graphene-based electronic devices. The charge carriers in graphene behave like massless Dirac fermions, and graphene shows ballistic charge transport, turning it into an ideal material for circuit fabrication. However, graphene lacks a bandgap around the Fermi level, which is the defining concept for semiconductor materials and essential for controlling the conductivity by electronic means.

Effect of carbon adsorption on the isomer stability of Ir4 clusters.

The atomic structure and electronic properties of gas-phase and MgO100-supported iridium tetramers are studied using density functional theory. At variance with experimental data, the most stable Ir4 isomer on MgO100 is the square one, as in the gas phase, and the metastable tetrahedral isomer is highly distorted by interactions with the substrate. In the presence of a single carbon adatom, the most stable structure of Ir4 is tetrahedral for both environments and the structural distortion of the adsorbed cluster is reduced.

Sodium pyroxene NaTiSi2O6: possible haldane spin-1 chain system.

Using a density functional approach, we study the structural and magnetic properties of the pyrox-ene compound NaTiSi2O6. While all previous workers are taking that NaTiSi2O6 is a quasi-one-dimensional S=1/2 system, our theoretical results indicate that this is a Haldane S=1 chain compound below the phase transition at 210 K. A good agreement is obtained between the calculated and the measured Ti-Ti distances in the dimerized low temperature phase.

Density functional theory study of enantiospecific adsorption at chiral surfaces.

Density functional theory calculations are carried out for the adsorption of a chiral molecule, (S)- and (R)-HSCH(2)CHNH(2)CH(2)P(CH(3))(2), on a chiral surface, Au(17 11 9)(S)(). The S-enantiomer is found to bind more strongly than the R-enantiomer by 8.8 kJ/mol, evidencing that the chiral nature of the kink sites at the Au(17 11 9) surface leads to enantiospecific binding.