Transport properties of armchair graphene nanoribbon junctions between graphene electrodes

The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of the nanoribbon has been studied. Two regimes are highlighted: for small applied bias transport takes place via tunneling and the length of the ribbon is the key parameter that determines the junction conductance; at higher applied bias resonant transport through HOMO and LUMO starts to play a more determinant role, and the transport properties depend on the details of the geometry (width and length) of the carbon nanoribbon. In the case of the thinnest ribbon it has been verified that a tilted geometry of the central phenyl ring is the most stable configuration. As a consequence of this rotation the conductance decreases due to the misalignment of the $pi$ orbitals between the phenyl ring and the remaining part of the junction. All the computed transmission functions have shown a negligible dependence on different saturations and reconstructions of the edges of the graphene leads, suggesting a general validity of the reported results

Soy protein enzymatic hydrolysis and polysaccharides interactions: differential performance on kinetic adsorption at air-water interface

The objective of the work was to study the impact of soy protein hydrolysis on kinetic adsorption to the air-water interface and the effect of polysaccharides addition. Was used soy protein (SP) and theirs hydrolysates of 2% (H1) and 5.4% (H2) degree of hydrolysis. The polysaccharides (PS) used were a surface active one called E4M and a non-surface active one, lamda carrageenan (C). The dynamic surface pressure of interfacial films was evaluated with a drop tensiometer. In this contribution, we have determined the kinetic parameters of adsorption to the air-water interface which determined the penetration (Kp) and rearrangement (Kr) rates of SP, H1, H2 and PS, as well as their mixed systems. It was observed an increase of Kp and Kr when the protein were hydrolyzed (from SP to H1), however, when degree of hydrolysis progresses to H2 the parameters decreased again. In other hand, considerable differences were not found between these two PS studied concerning the Kp to air-water interface at these conditions. In spite of the different surface active nature of the PS, the proteins seem to control the behavior of the protein-PS interactions. However, when Kr of mixed systems was analyzed, the degree of hydrolysis and PS nature started to have a huge importance. Hence, it could be observed synergic or antagonic effects on Kr of biopolymers at liquid interface depending to the degree of hydrolysis of protein analyzed and the type of PS selected.CYTED through project 105PI0274CYCYT through grant AGL2007-60045Junta de Andalucía through grant PO6-AGR-01535Universidad de Buenos Aires, Agencia Nacional de Promoción Científica y Tecnológica (PICT 2008-1901) and Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentin

Suppression of electron scattering resonances in graphene by quantum dots

Transmission of low-energetic electrons through two-dimensional materials leads to unique scattering resonances. These resonances contribute to photoemission from occupied bands where they appear as strongly dispersive features of suppressed photoelectron intensity. Using angle-resolved photoemission we have systematically studied scattering resonances in epitaxial graphene grown on the chemically differing substrates Ir(111), Bi/Ir, Ni(111) as well as in graphene/Ir(111) nanopatterned with a superlattice of uniform Ir quantum dots. While the strength of the chemical interaction with the substrate has almost no effect on the dispersion of the scattering resonances, their energy can be controlled by the magnitude of charge transfer from/to graphene. At the same time, a superlattice of small quantum dots deposited on graphene eliminates the resonances completely. We ascribe this effect to a nanodot-induced buckling of graphene and its local rehybridization from sp$^{2}$ to sp$^{3}$ towards a three-dimensional structure. Our results suggest nanopatterning as a prospective tool for tuning optoelectronic properties of two-dimensional materials with graphene-like structure.Comment: The following article has been submitted to Applied Physics Letters. If it is published, it will be found online at http://apl.aip.or

First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and found that they can be fully understood using a simple model based on the hybridization between the states of the metal atom, particularly the d shell, and the defect levels associated with an unreconstructed D3h carbon vacancy. We identify three different regimes associated with the occupation of different carbon-metal hybridized electronic levels: (i) bonding states are completely filled for Sc and Ti, and these impurities are non-magnetic; (ii) the non-bonding d shell is partially occupied for V, Cr and Mn and, correspondingly, these impurties present large and localized spin moments; (iii) antibonding states with increasing carbon character are progressively filled for Co, Ni, the noble metals and Zn. The spin moments of these impurities oscillate between 0 and 1 Bohr magnetons and are increasingly delocalized. The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct position at the border between regimes (ii) and (iii) and shows a more complex behavior: while is non-magnetic at the level of GGA calculations, its spin moment can be switched on using GGA+U calculations with moderate values of the U parameter.Comment: 13 figures, 4 tables. Submitted to Phys. Rev. B on September 26th, 200

On the generalized Feng-Rao numbers of numerical semigroups generated by intervals

We give some general results concerning the computation of the generalized Feng-Rao numbers of numerical semigroups. In the case of a numerical semigroup generated by an interval, a formula for the $r^{th}$ Feng-Rao number is obtained.Comment: 23 pages, 6 figure