7,438 research outputs found

    Theoretical study of the charge transport through C60-based single-molecule junctions

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    We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can be highly conductive (with conductances above 0.1G0, where G0 is the quantum of conductance). Moreover, we find that the thermopower in these junctions is negative due to the fact that the LUMO dominates the charge transport, and its magnitude can reach several tens of micro-V/K, depending on the contact geometry. On the other hand, we study the suitability of C60 as an anchoring group in single-molecule junctions. For this purpose, we analyze the transport through several dumbbell derivatives using C60 as anchors, and we compare the results with those obtained with thiol and amine groups. Our results show that the conductance of C60-terminated molecules is rather sensitive to the binding geometry. Moreover, the conductance of the molecules is typically reduced by the presence of the C60 anchors, which in turn makes the junctions more sensitive to the functionalization of the molecular core with appropriate side groups.Comment: 9 pages, 7 figure

    Discrete moving breather collisions in a Klein-Gordon chain of oscillators

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    We study collision processes of moving breathers with the same frequency, traveling with opposite directions within a Klein-Gordon chain of oscillators. Two types of collisions have been analyzed: symmetric and non-symmetric, head-on collisions. For low enough frequency the outcome is strongly dependent of the dynamical states of the two colliding breathers just before the collision. For symmetric collisions, several results can be observed: breather generation, with the formation of a trapped breather and two new moving breathers; breather reflection; generation of two new moving breathers; and breather fusion bringing about a trapped breather. For non-symmetric collisions the possible results are: breather generation, with the formation of three new moving breathers; breather fusion, originating a new moving breather; breather trapping with also breather reflection; generation of two new moving breathers; and two new moving breathers traveling as a ligand state. Breather annihilation has never been observed.Comment: 19 pages, 12 figure

    Tuning the thermal conductance of molecular junctions with interference effects

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    We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the coherent phonon transport in single-molecule junctions based on several benzene and oligo-phenylene-ethynylene derivatives. We show that the thermal conductance of these junctions can be tuned via the inclusion of substituents, which induces destructive interference effects and results in a decrease of the thermal conductance with respect to the unmodified molecules. In particular, we demonstrate that these interference effects manifest as antiresonances in the phonon transmission, whose energy positions can be controlled by varying the mass of the substituents. Our work provides clear strategies for the heat management in molecular junctions and more generally in nanostructured metal-organic hybrid systems, which are important to determine, how these systems can function as efficient energy-conversion devices such as thermoelectric generators and refrigerators

    Josephson tunneling of dark solitons in a double-well potential

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    We study the dynamics of matter waves in an effectively one-dimensional Bose-Einstein condensate in a double well potential. We consider in particular the case when one of the double wells confines excited states. Similarly to the known ground state oscillations, the states can tunnel between the wells experiencing the physics known for electrons in a Josephson junction, or be self-trapped. As the existence of dark solitons in a harmonic trap are continuations of such non-ground state excitations, one can view the Josephson-like oscillations as tunnelings of dark solitons. Numerical existence and stability analysis based on the full equation is performed, where it is shown that such tunneling can be stable. Through a numerical path following method, unstable tunneling is also obtained in different parameter regions. A coupled-mode system is derived and compared to the numerical observations. Regions of (in)stability of Josephson tunneling are discussed and highlighted. Finally, we outline an experimental scheme designed to explore such dark soliton dynamics in the laboratory.Comment: submitte

    Breathers and kinks in a simulated crystal experiment

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    We develop a simple 1D model for the scattering of an incoming particle hitting the surface of mica crystal, the transmission of energy through the crystal by a localized mode, and the ejection of atom(s) at the incident or distant face. This is the first attempt to model the experiment described in Russell and Eilbeck in 2007 (EPL, v. 78, 10004). Although very basic, the model shows many interesting features, for example a complicated energy dependent transition between breather modes and a kink mode, and multiple ejections at both incoming and distant surfaces. In addition, the effect of a heavier surface layer is modelled, which can lead to internal reflections of breathers or kinks at the crystal surface.Comment: 15 pages, 12 figures, based on a talk given at the conference "Localized Excitations in Nonlinear Complex Systems (LENCOS)", Sevilla (Spain) July 14-17, 200