相关论文: Oxygen enhanced atomic chain formation

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…

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…

Computational searches for structures of solid oxygen under pressures in the multi TPa range have been carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into…

The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 A values and, distances as large as 5.0 A may be seldom observed. Here, we…

In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…

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…

One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5d transition metals Au, Pt and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between…

We report an unexpectedly strong and complex chemical bonding of rare-gas atoms to neutral gold clusters. The bonding features are consistently reproduced at different levels of approximation within density-functional theory and beyond:…

Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…

The resonance interaction that takes place in planar nanochannels between pairs of excited state atoms is explored. We consider interactions in channels of silica, zinc oxide and gold. The nanosized channels induce a dramatically different…

We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio…

We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…

We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…

When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…

The Golden ratio which appears in the geometry of a variety of creations in Nature is found to arise right in the Bohr radius of the hydrogen atom due to the opposite charges of the electron and proton. The bond length of the hydrogen…

We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…

Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…

Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation…

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…

First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire…