Transport properties of anchored dithioazobenzene switchesSupervisor: doc. Ing. Peter Bokes, PhD.
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|Project description:||Initially we will consider two specific cis and trans geometries of the bridge with contacts consisting of a small number of Au atoms. The DAB molecule contains 78 electrons which represents a moderately large system for which the below proposed transport calculations are feasible. We expect that the ETSF partner will first confirm our results for the local electronic structure of the two geometries. Subsequently, the transmissions and the conductances of the two basic geometries will be calculated and interpreted in the context of the functionality of the molecular switch with more geometries along the stretching/compression pathway recomputed and re-interpreted later. Depending on computational requirements for such calculations, larger and more realistic models of molecule-electrode contacts will be considered. From our communication with the ETSF beamline coordinator, WanT transport code will be suitable for these calculations. The ETSF partner can perform the calculations on our own computational resources and, in the course of the project, train one of our researchers in performing similar transport calculations.|
|Kind of project:||-- Iný medzinárodný -- ()|
|Department:||Department of physics (FEEIT)|
|Project status:||Successfully completed|
|Project start date :||19. 04. 2010|
|Project close date:||19. 12. 2010|
|Number of workers in the project:||2|
|Number of official workers in the project:||0|