Rafael Gutierrez

Tuning the conductance of a molecular switch

The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the basis of a light-driven molecular switch. It is therefore crucial to clarify the electrical transport characteristics of this molecule. Here, we investigate, theoretically, charge transport in a system in which a single azobenzene molecule is attached to two carbon nanotubes. In clear contrast to gold electrodes, the nanotubes can act as true nanoscale electrodes and we show that the low-energy conduction properties of the junction may be dramatically modified by changing the topology of the contacts between the nanotubes and the molecules, and/or the chirality of the nanotubes (that is, zigzag or armchair). We propose experiments to demonstrate controlled electrical switching with nanotube electrodes.

Dynamic and electronic transport properties of DNA translocation through graphene nanopores.

Graphene layers have been targeted in the last years as excellent host materials for sensing a remarkable variety of gases and molecules. Such sensing abilities can also benefit other important scientific fields such as medicine and biology. This has automatically led scientists to probe graphene as a potential platform for sequencing DNA strands. In this work, we use robust numerical tools to model the dynamic and electronic properties of molecular sensor devices composed of a graphene nanopore through which DNA molecules are driven by external electric fields. We performed molecular dynamic simulations to determine the relation between the intensity of the electric field and the translocation time spent by the DNA to pass through the pore. Our results reveal that one can have extra control on the DNA passage when four additional graphene layers are deposited on the top of the main graphene platform containing the pore in a 2 × 2 grid arrangement. In addition to the dynamic analysis, we carried electronic transport calculations on realistic pore structures with diameters reaching nanometer scales. The transmission obtained along the graphene sensor at the Fermi level is affected by the presence of the DNA. However, it is rather hard to distinguish the respective nucleobases. This scenario can be significantly altered when the transport is conducted away from the Fermi level of the graphene platform. Under an energy shift, we observed that the graphene pore manifests selectiveness toward DNA nucleobases.

Spin Specific Electron Conduction through DNA Oligomers

Spin-based properties, applications, and devices are commonly related to magnetic effects and to magnetic materials. Most of the development in spintronics is currently based on inorganic materials. Despite the fact that the magnetoresistance effect has been observed in organic materials, until now spin selectivity of organic based spintronics devices originated from an inorganic ferromagnetic electrode and was not determined by the organic molecules themselves. Here we show that conduction through double-stranded DNA oligomers is spin selective, demonstrating a true organic spin filter. The selectivity exceeds that of any known system at room temperature. The spin dependent resistivity indicates that the effect cannot result solely from the atomic spin-orbit coupling and must relate to a special property resulting from the chirality symmetry. The results may reflect on the importance of spin in determining electron transfer rates through biological systems.

Theory of an all-carbon molecular switch

We have performed parameter-free calculations of electron transport across a carbon molecular junction consisting of a C

Effect of oxygen on the growth of (101̄0) GaN surfaces: The formation of nanopipes

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Organic Zener Diodes: Tunneling across the gap in organic semiconductor materials

molecule sandwiched between two semi-infinite metallic carbon nanotubes. It is shown that the Landauer conductance of this carbon hybrid system can be tuned within orders of magnitude not only by varying the tube-C

Charge transport through biomolecular wires in a solvent: bridging molecular dynamics and model Hamiltonian approaches.

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Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

distance, but more importantly at fixed distances by i) changing the orientation of the Buckminsterfullerene or ii) rotating one of the tubes around its cylinder axis. Furthermore, it is explicitely shown that structural relaxation determines qualitatively the transmission spectrum of such devices.

Quantum transport through a DNA wire in a dissipative environment

Local density–functional methods are used to examine the behavior of O and O-related defect complexes on the walls of nanopipes in GaN. We find that O has a tendency to segregate to the (1010) surface and identify the gallium vacancy surrounded by three oxygen impurities [VGa–(ON)3] to be a particularly stable and electrically inert complex. We suggest that during Stranski–Krastanow growth, when interisland spaces shrink, these defects reach a critical concentration beyond which further growth is prevented and nanopipes are formed.

Structural stability versus conformational sampling in biomolecular systems: Why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA?

Organic Zener diodes with a precisely adjustable reverse breakdown from -3 to -15 V without any influence on the forward current-voltage curve are realized. This is accomplished by controlling the width of the charge depletion zone in a pin-diode with an accuracy of one nanometer independently of the doping concentration and the thickness of the intrinsic layer. The breakdown effect with its exponential current voltage behavior and a weak temperature dependence is explained by a tunneling mechanism across the highest occupied molecular orbital-lowest unoccupied molecular orbital gap of neighboring molecules. The experimental data are confirmed by a minimal Hamiltonian model approach, including coherent tunneling and incoherent hopping processes as possible charge transport pathways through the effective device region.