Conductance quantization in graphene nanoconstrictions with mesoscopically smooth but atomically stepped boundaries

We present the results of million atom electronic quantum transport calculations for graphene nanoconstrictions with edges that are smooth apart from atomic scale steps. We find conductances quantized in integer multiples of 2e2/h and a plateau at ~0.5*2e2/h as in recent experiments [Tombros et al., Nature Physics 7, 697 (2011)]. We demonstrate that, surprisingly, conductances quantized in integer multiples of 2e2/h occur even for strongly non-adiabatic electron backscattering at the stepped edges that lowers the conductance by one or more conductance quanta below the adiabatic value. We also show that conductance plateaus near 0.5*2e2/h can occur as a result of electron backscattering at stepped edges even in the absence of electron-electron interactions.Comment: 5 pages, 4 figure

Nonlinear conductance quantization in graphene ribbons

We present numerical studies of non-linear conduction in graphene nanoribbons when a bias potential is applied between the source and drain electrodes. We find that the conductance quantization plateaus show asymmetry between the electron and hole branches if the potential in the ribbon equals the source or drain electrode potential and strong electron (hole) scattering occurs. The scattering may be at the ends of a uniform ballistic ribbon connecting wider regions of graphene or may be due to defects in the ribbon. We argue that, in ribbons with strong defect scattering, the ribbon potential is pinned to that of the drain (source) for electron (hole) transport. In this case symmetry between electron and hole transport is restored and our calculations explain the upward shift of the conductance plateaus with increasing bias that was observed experimentally by Lin et al. [Phys. Rev. B 78, 161409 (2008)].Comment: 6 pages, 3 figure

Identification of the Atomic Scale Structures of the Gold-Thiol Interfaces of Molecular Nanowires by Inelastic Tunneling Spectroscopy

We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy combined with theory can be used to determine these bonding geometries experimentally. With the help of density functional theory, we calculate the relaxed geometries and vibrational modes of extended molecules each consisting of one or two PDT molecules connecting two gold nanoclusters. We formulate a perturbative theory of inelastic tunneling through molecules bridging metal contacts in terms of elastic transmission amplitudes, and use this theory to calculate the inelastic tunneling spectra of the gold-PDT-gold extended molecules. We consider PDT molecules with both trans and gauche conformations bound to the gold clusters at top, bridge and hollow bonding sites. Comparing our results with the experimental data of Hihath et al. [Nano Lett. 8, 1673 (2008)], we identify the most frequently realized conformation in the experiment as that of trans molecules top-site bonded to both electrodes. We find the switching from the 42 meV vibrational mode to the 46 meV mode observed in the experiment to be due to the transition of trans molecules from mixed top-bridge to pure top-site bonding geometries. Our results also indicate that gauche molecular conformations and hollow site bonding did not contribute significantly to the experimental inelastic tunneling spectra. For pairs of PDT molecules connecting the gold electrodes in parallel we find total elastic conductances close to twice those of single molecules bridging the contacts with similar bonding conformations and small splittings of the vibrational mode energies for the modes that are the most sensitive to the molecule-electrode bonding geometries.Comment: 14 pages, 8 figures, 1 table. arXiv admin note: significant text overlap with arXiv:1103.2378; http://jcp.aip.org/resource/1/jcpsa6/v136/i1/p014703_s

Magnetic edge states of impenetrable stripe

The electron motion in a strong perpendicular magnetic field close to the impenetrable stripe is considered by making use of the singular integral equation technique. The energy spectrum is calculated and compared with the energy spectrum of the round antidot.Comment: REVTeX4 format, 9 pages with 9 figures (*.eps