Ab-initio studies of single-molecule contacts: mechanical, electric, and thermoelectric
properties

Dr. Fabian Pauly, Universität Karlsruhe [Homepage]

Prof. Dr. Gerd Schön, Universität Karlsruhe [Homepage]

We propose to study the mechanical, electric, and thermoelectric properties of singlemolecule
contacts in the frame of our recently developed ab-initio quantum transport
method. Our approach is based on the implementation of density functional theory within
the quantum chemistry software package TURBOMOLE. With the help of presently available
tools we want to analyze (i) the importance of the molecular endgroup for the conduction
properties and thermoelectric effects in single-molecule contacts subject to mechanical
stress and (ii) the possibility to tailor the conductance and the thermopower of
such contacts by the specific choice of the electrode material or by chemical means, using
different substituent and end groups. (iii) Beside that we want to improve our methodology
to describe from first principles the influence of vibrations on the charge transport through
single molecules.