Related papers: Robust organic radical molecular junctions using a…
Hybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic coupling between these materials is…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
The ligand-protected Au13 clusters have been synthesized by using meso-2,3-imercaptosuccinic acid as the reducing and stabilizing agent. Transmission electron microscopic analysis shows a size distribution of 0.6nm. Optical spectrum shows…
We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate(BDT)-Au junctions under elongation. Our results demonstrate that…
We demonstrate how robust entanglement of quantum dot molecular system in a voltage controlled junction can be generated. To improve the quantum information characteristics of this system, we propose an applicable protocol which contains…
We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
Aggregation of stiff polyelectrolytes in solution and angle- and distance-dependent potential of mean force between two like-charged rods are studied in the presence of 3-valent salt using molecular dynamics simulations. In the bulk…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green functions…
The Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent photoemission experiments on this system (Nature 402, 504…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy and shot noise compared with calculations provide…
Using a pi-orbital tight-binding model, we study the elastic and photoassisted transport properties of metal-molecule-metal junctions based on oligophenylenes of varying lengths. The effect of monochromatic light is modeled with an ac…