Interdimensional radial discrete diffraction in Mathieu photonic lattices.

We demonstrate transitional dimensionality of discrete diffraction in radial-elliptical photonic lattices. Varying the order, characteristic structure size, and ellipticity of the Mathieu beams used for the photonic lattices generation, we control the shape of discrete diffraction distribution over the combination of the radial direction with the circular, elliptic, or hyperbolic. We also investigate the transition from one-dimensional to two-dimensional discrete diffraction by varying the input probe beam position. The most pronounced discrete diffraction is observed along the crystal anisotropy direction.

Tunnel junction sensing of TATP explosive at the single-molecule level.

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we propose a novel approach based on single-molecule TATP detection in the air using a device where tunneling current in N-terminated carbon-nanotubes nanogaps is measured. By employing the density functional theory combined with the non-equilibrium Green's function method, we show that current of tens of nanoamperes passes through TATP trapped in the nanogap, with a discrimination ratio of several orders of magnitude even against prevalent indoor volatile organic compounds (VOCs). This high tunneling current through TATP's highest occupied molecular orbital (HOMO) is facilitated by the strong electric field generated by N-C polar bonds at the electrode ends and by the hybridization between TATP and the electrodes, driven by oxygen atoms within the probed molecule. The application of the same principle is discussed for graphene nanogaps and break-junctions.

Predicting Finite-Bias Tunneling Current Properties from Zero-Bias Features: The Frontier Orbital Bias Dependence at an Exemplar Case of DNA Nucleotides in a Nanogap.

The electrical current properties of single-molecule sensing devices based on electronic (tunneling) transport strongly depend on molecule frontier orbital energy, spatial distribution, and position with respect to the electrodes. Here, we present an analysis of the bias dependence of molecule frontier orbital properties at an exemplar case of DNA nucleotides in the gap between H-terminated (3, 3) carbon nanotube (CNT) electrodes and its relation to transversal current rectification. The electronic transport properties of this simple single-molecule device, whose characteristic is the absence of covalent bonding between electrodes and a molecule between them, were obtained using density functional theory and non-equilibrium Green's functions. As in our previous studies, we could observe two distinct bias dependences of frontier orbital energies: the so-called strong and the weak pinning regimes. We established a procedure, from zero-bias and empty-gap characteristics, to estimate finite-bias electronic tunneling transport properties, i.e., whether the molecular junction would operate in the weak or strong pinning regime. We also discuss the use of the zero-bias approximation to calculate electric current properties at finite bias. The results from this work could have an impact on the design of new single-molecule applications that use tunneling current or rectification applicable in high-sensitivity sensors, protein, or DNA sequencing.

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. We also observed the local gating in graphene nanopores terminated with different single-species atoms. Nitrogen-terminated nanogaps (NtNGs) and nanopores (NtNPs) show the strongest effect. The in-gap potential can be transformed from a plateau-like to a saddle-like shape by tailoring NtNG and NtNP size and termination type. In particular, the saddle-like potential is applicable in single-ion trapping and desalination devices.

Reply to "Comment on 'Characterization of the tunneling conductance across DNA bases' ".

Lagerqvist 's Comment regarding the calculation of the transverse conductance of a single-strand DNA heteropolymer translocated through a nanogap between two metal electrodes fully confirms the main conclusions of our study [Phys. Rev. E 74, 011919 (2006)]. In the absence of resonant tunneling, the sensitivity to geometrical factors and the uncertainty in the density functional theory model, which is used in our study and is the basis for the parametrization of the model used by Lagerqvist , raises doubt about the utility of static-bias measurements for DNA sequencing. A possible scheme discussed by Lagerqvist , the stabilization of geometry by an applied strong transverse voltage (1V) , is outside the applicability range of the near-equilibrium theory they (and we) used. More advanced theories and precise gap measurements are needed to resolve these issues.

Characterization of the tunneling conductance across DNA bases.

Characterization of the electrical properties of the DNA bases (adenine, cytosine, guanine, and thymine), in addition to building the basic knowledge on these fundamental constituents of a DNA, is a crucial step in developing a DNA sequencing technology. We present a first-principles study of the current-voltage characteristics of nucleotidelike molecules of the DNA bases, placed in a 1.5 nm gap formed between gold nanoelectrodes. The quantum transport calculations in the tunneling regime are shown to vary strongly with the electrode-molecule geometry and the choice of the density-functional theory exchange-correlation functionals. Analysis of the results in the zero-bias limit indicates that distinguishable current-voltage characteristics of different DNA bases are dominated by the geometrical conformations of the bases and nanoelectrodes.

First-principles transversal DNA conductance deconstructed.

First-principles calculation of the transverse conductance across DNA fragments placed between gold nanoelectrodes reveals that such conductance describes electron tunneling that depends critically on geometrical rather than electronic-structure properties. By factoring the first-principles result into two simple and approximately independent tunneling factors, we show that the conductances of the A, C, G, and T fragments differ only because of their sizes: the larger is the DNA base, the smaller its distance to the electrode, and the larger its conductance. Because the geometrical factors are difficult to control in an experiment, the direct-current measurements across DNA with gold contact electrodes may not be a convenient approach to DNA sequencing.