Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2008-06-25
New J. Phys. 10, 125019 (2008)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
18 pages, 13 figures
Scientific paper
10.1088/1367-2630/10/12/125019
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.
Burkle M.
Cuevas Juan Carlos
Hafner Meinrad
Huniar U.
Pauly Fabian
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