Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics

We report on the interfacial structure, the current−voltage (I−V) characteristics, and contact resistance of metal electrode−carbon nanotube contacts for five metals, Ti, Pd, Pt, Cu, and Au, based on first-principles quantum mechanical density functional and matrix Green's function methods. We find that Ti leads to the lowest contact resistance followed by Pd, Pt, Cu, and Au. The sequence, Ti ≫ Pd > Pt > Cu > Au, correlates well with the predicted cohesive strength of the electrode−carbon interface. In addition Ti leads to linear I−V characteristics up to ∼1 V, suggesting an Ohmic contact for both metallic and semiconductor nanotubes. However, the high reactivity of the Ti electrode at the contact to the nanotube distorts the nanotube structure

Fluorinated Imidazoles as Proton Carriers for Water-Free Fuel Cell Membranes

We propose an alternative new material (2,4,5-trifluoroimidazole impregnated Nafion) for use as a high-temperature, water-free membrane for proton-exchange membrane fuel cells. This material has been tested computationally using molecular dynamics and quantum mechanics techniques, leading to an estimated conductivity of ∼0.06 S/cm at 177 °C. This material overcomes the weakness of the imidazole-impregnated membranes, i.e., the poisoning of the Pt electrode. We find that 2,4,5-trifluoroimidazole binds weakly to platinum surfaces, so poisoning is not expected

First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors

We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus−Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment

Mechanism of the Stoddart-Heath Bistable Rotaxane Molecular Switch

We use quantum mechanics to characterize the structure and current−voltage performance of the Stoddart−Heath rotaxane-based programmable electronic switch. We find that the current when the ring is on the DNP is 37−58 times the current when the ring is on the TTF, in agreement with experiment (ratio of 10−100). This establishes the basis for iterative experimental−theoretical efforts to optimize systems for molecule-based electronics which we illustrate by predicting the effect of adding a group such as CN to the rotaxane

Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation

To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al = 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium diffusion depends on the concentration of water molecules. The predicted absorption isotherm shows first-order-like transition, which is commonly observed in hydrophobic porous systems. The MD trajectories indicate that the sodium ions diffuse through zeolite porous structures via hopping mechanism, as previously discussed for similar solid electrolyte systems. These results show that above 15 wt % hydration (good solvation regime) the formation of the solvation cage dramatically increases sodium diffusion by reducing the hopping energy barrier by 25% from the value of 3.8 kcal/mol observed in the poor solvation regime

An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane

We propose a design for an electrochemically driven RGB dye based on a tristable [2]catenane, in which the color of the molecule can be switched between Red, Green, and Blue by merely changing voltage. Based on DFT calculations, we conclude that the tristable [2]catenane should consist of a CBPQT^(4+) ring interlocked with a polyether macrocyle containing DNP (red), TTF (green), and FBZD (blue) units as the tunable RGB color-generating donors. Thus, at controllable voltages 0, V_1, and V_2, the [2]catenane is expected to display green, blue, and red colors, respectively. The advent of these RGB tristable molecules may have potential applications in low cost paperlike electronic displays

Depth Restoration in Under-Display Time-of-Flight Imaging

Under-display imaging has recently received considerable attention in both academia and industry. As a variation of this technique, under-display ToF (UD-ToF) cameras enable depth sensing for full-screen devices. However, it also brings problems of image blurring, signal-to-noise ratio and ranging accuracy reduction. To address these issues, we propose a cascaded deep network to improve the quality of UD-ToF depth maps. The network comprises two subnets, with the first using a complex-valued network in raw domain to perform denoising, deblurring and raw measurements enhancement jointly, while the second refining depth maps in depth domain based on the proposed multi-scale depth enhancement block (MSDEB). To enable training, we establish a data acquisition device and construct a real UD-ToF dataset by collecting real paired ToF raw data. Besides, we also build a large-scale synthetic UD-ToF dataset through noise analysis. The quantitative and qualitative evaluation results on public datasets and ours demonstrate that the presented network outperforms state-of-the-art algorithms and can further promote full-screen devices in practical applications

Kerr-Sen Black Hole as Accelerator for Spinning Particles

It has been proved that arbitrarily high-energy collision between two particles can occur near the horizon of an extremal Kerr black hole as long as the energy $E$ and angular momentum $L$ of one particle satisfies a critical relation, which is called the BSW mechanism. Previous researchers mainly concentrate on geodesic motion of particles. In this paper, we will take spinning particle which won't move along a timelike geodesic into our consideration, hence, another parameter $s$ describing the particle's spin angular momentum was introduced. By employing the Mathisson-Papapetrou-Dixon equation describing the movement of spinning particle, we will explore whether a Kerr-Sen black hole which is slightly different from Kerr black hole can be used to accelerate a spinning particle to arbitrarily high energy. We found that when one of the two colliding particles satisfies a critical relation between the energy $E$ and the total angular momentum $J$, or has a critical spinning angular momentum $s_c$, a divergence of the center-of-mass energy $E_{cm}$ will be obtained.Comment: Latex,17 pages,1 figure,minor revision,accepted by PR