相关论文: Fullerene based devices for molecular electronics
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…
We study contact effects on electron transport across a molecular wire sandwiched between two semi-infinite (carbon) nanotube leads as a model for nanoelectrodes. Employing the Landauer scattering matrix approach we find that the…
We discuss the conductance of a molecular bridge between mesoscopic electrodes supporting low-dimensional transport and bearing an internal structure. As an example for such nanoelectrodes we assume semi-infinite (carbon) nanotubes. In the…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
The conductance of {\em cis/trans} isomers of stilbene molecules connected to armchair single wall carbon nanotubes is studied in the Landauer formalism combined with a density-functional based approach. For a given arrangement of the…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
Molecular wires (MW) are the fundamental building blocks for molecular electronic devices. They consist of a molecular unit connected to two continuum reservoirs of electrons (usually metallic leads). We rely on Landauer theory as the basis…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
Quantum transport through the junction between two metallic carbon nanotubes connected by intertube links has been studied within the TB method and Landauer formula. It is found that the conductance oscillates with both of the coupling…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
Fullerene peapods, that is carbon nanotubes encapsulating fullerene molecules, can offer enhanced functionality with respect to empty nanotubes. However, the present incomplete understanding of how a nanotube is affected by entrapped…
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,…
Carbon nanotubes (CNT) have a very large application potential in the rapid developing field of molecular electronics. Infinite single-wall metallic CNTs have theoretically a conductance of 4e2/h because of the two electronic bands crossing…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Electronic structure and transport properties of the fullerene C$_{82}$ and the metallofullerene Gd@C$_{82}$ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C$_{82}$ is…
We report measurements of the spatial dependence of the electron energy distribution in carbon nanotubes, from which electron interactions are determined. Using nonequilibrium tunneling spectroscopy with multiple superconducting probes, we…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…