[DFTB-Plus-User] What SK set for modeling CNTs?

Woiczikowski, Paul Benjamin paul.woiczikowski at kit.edu
Wed Jun 6 01:26:47 CEST 2012


Hi,

can anyone comment on what would be the best choice for the SK parameter set when modeling carbo-nanotubes? At the end, I want to carry out transport calculations of CNT---(org. or biological molecules)---CNT systems. Is it reasonable  to use, e.g.  pbc or matsci for the bulk electrode part and the mio set for the contact area between molecule and CNT ?

Also, does anyone know a non-commercial code which can build capped CNTs?

Grateful for any help.

Best
Ben

---------------------------------------
Karlsruhe Institute of Technology (KIT)
Theoretical Chemical Biology

Dr. Benjamin Woiczikowski

Kaiserstr. 12
Geb. 30.44
76131 Karlsruhe, Germany

Phone: +49 721 608-45704
Mobile: +49 176 631-681-58
Email: benjamin.woiczikowski at kit.edu<mailto:benjamin.woiczikowski at kit.edu>
Web: http://www.ipc.uni-karlsruhe.de/tcb

KIT - University of the State of Baden-Wuerttemberg
and National Laboratory of the Helmholtz Association




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