Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
arXiv:0806.4173 · doi:10.1088/1367-2630/10/12/125019
Abstract
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Damle et al. [Chem. Phys. 281, 171 (2002)]. Here, we show how to systematically improve the description of the electrodes by extracting bulk parameters from sufficiently large metal clusters. In this way we avoid problems arising from the use of nonorthogonal basis functions. For demonstration we apply our method to electron transport through Au contacts with various atomic-chain configurations and to a single-atom contact of Al.
18 pages, 13 figures
References in corpus (11)
- Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
- Inelastic scattering and local heating in atomic gold wires
- Density functional calculations of nanoscale conductance
- Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives
- Tilt-angle landscapes and temperature dependence of the conductance in biphenyl-dithiol single-molecule junctions
- Theoretical analysis of the conductance histograms and structural properties of Ag, Pt and Ni nanocontacts
- Real space finite difference method for conductance calculations
- Modeling elastic and photoassisted transport in organic molecular wires: length dependence and current-voltage characteristics
- Photoconductance of organic single-molecule contacts
- Role of electronic structure in photoassisted transport through atomic-sized contacts
- Ab initio study of charge transport through single oxygen molecules in atomic aluminum contacts