Dresden 2014 – scientific programme

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MA: Fachverband Magnetismus

MA 17: Spintronics (jointly with HL,TT)

MA 17.7: Talk

Tuesday, April 1, 2014, 15:15–15:30, HSZ 401

Manipulating the coupling between metal and molecule in hybrid structures by changing of organic anchor groups — •Simon Liebing, Torsten Hahn, and Jens Kortus — Institut of Theoretical Physics, TU Bergakademie Freiberg, 09599 Freiberg

There are theoretical and experimental works which propose to the use of amino anchor groups [1] instead of the more often used thiol [2] ones. So far there is no systematic study comparing the properties of different anchor groups. The present study investigates the properties of amino, cyano, furan, hydroxyl, pyrol thiol and thiophen in a break junction like geometry. The anchor groups are attached to a novel molecular system based on an anthraquinone-core with conjugated spacers to form a model system. These anchor groups include also some that could form π-like bonds and allow fully and cross-conjugated electron systems.

The molecular structures are constructed with Avogadro [3] and optimized by all-electron DFT-code NRLMOL [4]. The device structures are than optimized with the GPAW program package [5] an plane wave augmented wave again. The same software is used for the calculation of the transport properties by means of the NEGF-formalism.

References

1 Angela. D. et. al. Nano Letters 10, no. 7 (2010), 2 Markussen, T. et al. JCP 132 , 224104 ( 2010), 3 Hanwell, M. D. et al. Journal of Cheminformatics 4, 17 (2012), 4 Pederson, M. et. al. Phys. Status Solidi b 217, 197. (2000), 5 Enkovaara, J. et al. Journal of Physics: Condensed Matter 22, 253202 (2010)