相关论文: Electron transport through single conjugated organ…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
Electronic transport through a single-molecule magnet Mn$_{12}$ in a two-terminal set up is calculated using the non-equilibrium Green's function method in conjunction with density-functional theory. A single-molecule magnet Mn$_{12}$ is…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…
Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…
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,…
Conjugated molecules are materials which are widely studied and developed for molecular electronic technologies focusing on single molecule devices. In this paper we observed the molecular conductance of single molecule based on n phenyl…
The scanning tunneling microscopy/spectroscopy and the point contact spectroscopy represent one of the major progresses in recent heavy fermion research. Both have revealed important information on the composite nature of the emergent heavy…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
We describe the electronic conductivity, as a function of the Fermi energy, in the Bernal bilayer graphene (BLG) in presence of a random distribution of vacancies that simulate resonant adsorbates. We compare it to monolayer (MLG) with the…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
Electron transport properties of C$_{20}$ molecules suspended between gold electrodes are investigated using first-principles calculations. Our study reveals that the conductances are quite sensitive to the number of C$_{20}$ molecules…