相关论文: Fullerene-based molecular nanobridges: A first-pri…
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the…
We have performed parameter-free calculations of electron transport across a carbon molecular junction consisting of a C$_{60}$ molecule sandwiched between two semi-infinite metallic carbon nanotubes. It is shown that the Landauer…
Transport properties of irradiated graphene (electrical conductivity and mobility) are numerically investigated using the real-space Kubo formalism. A micrometer-sized system consisting of millions of atoms with nanopores of various sizes…
We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different…
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 present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
Carrier injection into carbon nanotubes and graphene nanoribbons, contacted by a metal coating over an arbitrary length, is studied by various means: Minimal models allow for exact analytic solutions which can be transferred to the original…
Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…
The quantum transport properties of the ultrathin silver nanowires are investigated. For a perfect crystalline nanowire with four atoms per unit cell, three conduction channels are found, corresponding to three $s$ bands crossing the Fermi…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
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…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Electronic transport properties of bismuth nanocontacts are analyzed by means of a low temperature scanning tunneling microscope. The subquantum steps observed in the conductance versus elongation curves give evidence of atomic…
Heat and charge transport characteristics of nanocolloids have been bridged from fundamental analysis. The relationship between the two transport phenomena in dielectric nanostructure based polar colloids has been quantitatively presented.…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…