Related papers: Modeling contact formation between atomic-sized go…
Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…
Nanoscale control of the quasi-two-dimensional electron gas at the LaAlO3/SrTiO3 (LAO/STO) interface by a conductive probe tip has triggered the development of a number of electronic devices. While the spatial distribution of the…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
We show that a model of interacting electrons in one dimension is able to explain the order of magnitude as well as the temperature dependence of the critical supercurrents recently measured in nanotube samples placed between…
Void coalescence and interaction in dynamic fracture of ductile metals have been investigated using three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during…
We report on the application of a feedback-controlled electromigration technique for the formation of nanometer-sized gaps in mesoscopic gold wires and rings. The effect of current density and temperature, linked via Joule heating, on the…
We report on transient adhesion and conductance phenomena associated with tip wetting in mechanical contacts produced by the indentation of a clean W(111) tip into a Au(111) surface. A combination of atomic force microscopy and scanning…
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…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
The quantum size oscillations of the energetic properties and the elongation force of the gold slabs and wires, isolated and in a contact with electrodes, are calculated in a free-electron model. A simple relation between the Fermi energy…
Understanding the physics of a three-phase contact line between gas, liquid, and solid is important for numerous applications. At the macroscale, the three-phase contact line response to an external force action is often characterized by a…
The interfacial thermal conductance (Kapitza conductance) between a TiO2 nanoparticle and water is investigated using transient non-equilibrium molecular dynamics. It is found that Kapitza conductance of TiO2 nanoparticles is one order of…
Recently it has been observed that the conductance fluctuations of atomic size gold contacts are suppressed when the conductance is equal to an integer multiple of the conductance quantum. The fact that these contacts tend to consist…
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…
The fluid-mechanics community is currently divided in assessing the boundaries of applicability of the macroscopic approach to fluid mechanical problems. Can the dynamics of nano-droplets be described by the same macroscopic equations as…
The conductance of C60 on Cu(100) is investigated with a low-temperature scanning tunneling microscope. At the transition from tunneling to the contact regime the conductance of C60 adsorbed with a pentagon-hexagon bond rises rapidly to…
We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…