VietNam 2013 

IXth Rencontres du Vietnam
Quy-Nhon, August 4-10, 2013


 Nanophysics: from fundamentals to applications

(the return)


Wednesday 7
Nems, molecules

› 14:40 - 15:00 (20min)
Multiscale modelling of nanoscale materials and electronic transport
Wolfgang Wenzel  1@  
1 : Karlsruhe Institute of Technology  (KIT)  -  Website
Campus North Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Phone: +49 7247 82-0 Campus South Kaiserstraße 12 76131 Karlsruhe Phone +49 721 608-0 -  Germany

To support accelerating materials development cycles we have developed simulation approaches for de-novo characterization and optimization of materials and device properties with nanoscale constituents. In recent years we have therefore developed simulation methods that describe the conformation and electronic properties of materials built on the basis of well-defined nanoscale constituents. Here we discuss results on single-molecule electronics[1] with application to molecular wires (metallic and organic), on the development of the atomic transistor[2], the electronic and structural properties of nanocarbon materials[3, 4] and organic light emitting diodes[5]. In the EU project MMM@HPD we have developed unified multi-disciplinary approach that integrates materials science simulation and high performance computing.

1. Maul, R. and W. Wenzel, Physical Review B, 2009. 80(4): p. 045424

2. Xie, F., et al., Adv. Materials, 2010. 22(18): p. 2033-2036.

3. Lemasson, F.A., et al., J Am Chem Soc, 2011. 133(4): p. 652-655.

4. Lukas, M., et al., Nature Commun, 2013. 4: p. 1379.

5. Kwiatkowski, J.J., et al., Physical Chemistry Chemical Physics, 2008. 10(14): p. 1852-1858.


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