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

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

Tuning the thermal conductance of molecular junctions with interference effects

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

Field enhancement in subnanometer metallic gaps

Motivated by recent experiments [Ward et al., Nature Nanotech. 5, 732 (2010)], we present here a theoretical analysis of the optical response of sharp gold electrodes separated by a subnanometer gap. In particular, we have used classical finite difference time domain simulations to investigate the electric field distribution in these nanojunctions upon illumination. Our results show a strong confinement of the field within the gap region, resulting in a large enhancement compared to the incident field. Enhancement factors exceeding 1000 are found for interelectrode distances on the order of a few angstroms, which are fully compatible with the experimental findings. Such huge enhancements originate from the coupling of the incident light to the evanescent field of hybrid plasmons involving charge density oscillations in both electrodes.Comment: 4 pages, 3 figures, to appear in Physical Review

Thresholds for breather solutions on the Discrete Nonlinear Schr\"odinger Equation with saturable and power nonlinearity

We consider the question of existence of periodic solutions (called breather solutions or discrete solitons) for the Discrete Nonlinear Schr\"odinger Equation with saturable and power nonlinearity. Theoretical and numerical results are proved concerning the existence and nonexistence of periodic solutions by a variational approach and a fixed point argument. In the variational approach we are restricted to DNLS lattices with Dirichlet boundary conditions. It is proved that there exists parameters (frequency or nonlinearity parameters) for which the corresponding minimizers satisfy explicit upper and lower bounds on the power. The numerical studies performed indicate that these bounds behave as thresholds for the existence of periodic solutions. The fixed point method considers the case of infinite lattices. Through this method, the existence of a threshold is proved in the case of saturable nonlinearity and an explicit theoretical estimate which is independent on the dimension is given. The numerical studies, testing the efficiency of the bounds derived by both methods, demonstrate that these thresholds are quite sharp estimates of a threshold value on the power needed for the the existence of a breather solution. This it justified by the consideration of limiting cases with respect to the size of the nonlinearity parameters and nonlinearity exponents.Comment: 26 pages, 10 figure

Breathers and kinks in a simulated crystal experiment

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

Role of electronic structure in photoassisted transport through atomic-sized contacts

We study theoretically quantum transport through laser-irradiated metallic atomic-sized contacts. The radiation field is treated classically, assuming its effect to be the generation of an ac voltage over the contact. We derive an expression for the dc current and compute the linear conductance in one-atom thick contacts as a function of the ac frequency, concentrating on the role played by electronic structure. In particular, we present results for three materials (Al, Pt, and Au) with very different electronic structures. It is shown that, depending on the frequency and the metal, the radiation can either enhance or diminish the conductance. This can be intuitively understood in terms of the energy dependence of the transmission of the contacts in the absence of radiation.Comment: 7 pages, 7 figures; four new figures adde

Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law

Motivated by recent experiments [Science 355, 6330 (2017); Nat. Nanotechnol. 12, 430 (2017)], we present here an extensive theoretical analysis of the thermal conductance of atomic-size contacts made of three different metals, namely gold (Au), platinum (Pt) and aluminum (Al)

Influence of moving breathers on vacancies migration

A vacancy defect is described by a Frenkel--Kontorova model with a discommensuration. This vacancy can migrate when interacts with a moving breather. We establish that the width of the interaction potential must be larger than a threshold value in order that the vacancy can move forward. This value is related to the existence of a breather centred at the particles adjacent to the vacancy.Comment: 11 pages, 10 figure

Extraordinary transverse magneto-optical Kerr effect in a superlens

It has been shown that a slab of a negative index material can behave as a superlens enhancing the imaging resolution beyond the wavelength limit. We show here that if such a slab possesses in addition some magneto-optical activity, it could act as an ideal optical filter and exhibit an extraordinary transverse magneto-optical Kerr effect. Moreover, we show that losses, which spoil the imaging resolution of these lenses, are a necessary ingredient to observe this effect.Comment: 5 pages, 6 figure