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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 use the non-equilibrium Green function (NEGF) method in the ballistic limit to provide a quantitative description of the conductance of graphene pn junctions - an important building block for graphene electronics devices. In this paper,…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
We reveal the role of aurophilic interactions in the formation and conductance of gold cyanide molecular wires of variable length-to-width ratios assembled at the tip of an STM break junction in ambient conditions. Specifically, we identify…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…
Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we…
Conductance of zigzag interfaces between graphene sheet and normal metal is investigated in the tight-binding approximation. Boundary conditions, valid for a variety of scattering problems, are constructed and applied to the normal metal --…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…
We induce superconductivity by proximity effect in thin layers of gold and study the number of conduction channels which contribute to the current in one-atom contacts and atomic wires. The atomic contacts and wires are fabricated with a…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Notwithstanding the discreteness of metallic constrictions, it is shown that the finite elasticity of stable, single-atom gold constrictions allows for a continuous and reversible change in conductance, thereby enabling observation of…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
We present a first-principles investigation to show that the contact conductance of a half conductance quantum ($G_0/2$) found previously does not generally hold for single-atom magnetic junctions composed of a tip and an adatom dsorbed on…
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…
Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed…
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)…