相关论文: Ab initio study of charge transport through single…

Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…

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…

We have studied experimentally the phenomena of jump-to-contact (JC) and jump-out-of-contact (JOC) in gold electrodes. JC can be observed at the first contact when the two metals approach each other while JOC occurs in the last contact…

Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…

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…

The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…

The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…

We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport,…

Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…

Linear and non-linear transport properties through an atomic-size point contact based on oxides two-dimensional electron gas is examined using the tight-binding method and the $\mathbf{k\cdot p}$ approach. The ballistic transport is…

Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…

The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…

We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…

Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…

The electron transport properties of ZnO nano-wires coupled by two aluminium electrodes were studied by {\it ab initio} method based on non-equilibrium Green's function approach and density functional theory. A clearly rectifying…

We study the interaction between single apex atoms in a metallic contact, using the break junction geometry. By carefully 'training' our samples, we create stable junctions in which no further atomic reorganization takes place. This allows…

Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…

The electrical transport properties of atomic-scale conductors are reviewed, with an emphasis on the relations of this problem with studies on quantum size effects in metallic clusters. A brief introduction is given of the natural formalism…

We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…

Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…