Project without external funding

Theoretical study of energy and charge transfer in single clusters and cluster arrays at surfaces


Project Details
Project duration: 12/200501/2010


Abstract
Fortsetzungsantrag im DFG-Schwerpunktprogramm 1153 "Cluster in Kontakt mit Oberflächen: Elektronenstruktur und Magnetismus" (2. Förderperiode)

In the second funding period we plan
(i) to apply the theoretical method we developed in the previous period for the description of the transport properties of supported clusters to experimentally relevant systems, and
(ii) to extend our theory in order to account for electron-phonon interactions. In particular, our goals are:

1) To optimize the structures of the supported clusters, on which the transport properties. are determined. This will be done by relaxing the most important degrees of freedom and using optimization techniques (Monte Carlo, genetic algorithms).

2) To use our theory to perform systematic calculations of transport properties of large clusters of different elements on surfaces. We plan to determine densities of states (DOS), differential conductance and I-V-characteristics of clusters on surfaces under the application of a finite bias and to compare our results with experimental ones.

3) To calculate the current flowing through supported clusters between a tip and the surface for different shapes and positions of the tip, in order to study its influence on the charge redistribution inside the supported clusters and the consequent modification of the DOS and differential conductance.

4) To extend our theory in order to take into account the influence of electron-phonon interactions inside the supported clusters on the transport properties. This extension will be carried out by calculating the corresponding self energy within the non-equilibrium Green's function approach.



Principal Investigator

Last updated on 2017-11-07 at 14:37