相关论文: Critical Roles of Metal-Molecule Contacts in Elect…
We study the impact of electrode band structure on transport through single-molecule junctions by measuring the conductance of pyridine-based molecules using Ag and Au electrodes. Our experiments are carried out using the scanning tunneling…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…
The metal-semiconductor (M-S) junction based devices are commonly used in all sorts of electronic devices. Their electrical properties are defined by the metallic phase properties with a respect to the semiconductor used. Here we make an…
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…
We demonstrate that antiferromagnet-superconductor (AF-S) junctions show qualitatively different transport properties than normal metal-superconductor (N--S) and ferromagnet-superconductor (F-S) junctions. We attribute these transport…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width…
We investigate from first-principles the change in transport properties of a two-dimensional azobenzene monolayer sandwiched between two Au electrodes that undergoes molecular switching. We focus on transport differences between a…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
We investigate a normal metal -- superconductor (point) contact in the limit where the number of conducting channels in the metallic wire is reduced to few channels. As the effective Fermi energy drops below the gap energy, a conducting…