Related papers: Transport properties of individual C60-molecules
We study theoretically quantum transport through laser-irradiated metallic atomic-sized contacts. The radiation field is treated classically, assuming its effect to be the generation of an ac voltage over the contact. We derive an…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We investigate electron transport through a mono-atomic wire which is tunnel coupled to two electrodes and also to the underlying substrate. The setup is modeled by a tight-binding Hamiltonian and can be realized with a scanning tunnel…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
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 look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
We study geometric energy transport in a slowly driven single-level quantum dot weakly coupled to electronic contacts and with strong onsite interaction, which can be either repulsive or attractive. Exploiting a recently discovered…
The low-temperature transport properties of a molecule are studied in the field-effect transitor geometry. The molecule has an internal mechanical mode that modulates its electronic levels and renormalizes both the interactions and the…
Electron correlation and quantum interference are pivotal in mesoscopic transport. We theoretically study the nonequilibrium transport dynamics of a triangular triple quantum dot (TTQD) molecule connected to fermionic reservoirs using the…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
Here, we employ a numerical approach to investigate the transport and conductance characteristics of a quantum point contact. A quantum point contact is a narrow constriction of a width comparable to the electron wavelength defined in a…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We study thermal transport in a two-dimensional system with coexisting $s$- or $d$-wave Superconducting (SC) and Spin Density Wave (SDW) orders. We analyse the nature of coexistence phase in a tight-binding square lattice with…
We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads…
Understanding electrical characteristics and corresponding transport models at single molecular junctions is crucial. There have been many reports on organic compounds-based single molecular junctions. However, organometallic…
The cuprate superconductors and certain organic conductors exhibit transport which is qualitatively anisotropic, yet at the same time other properties of these materials strongly suggest the existence of a Fermi surface and low energy…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…