[DFTB-Plus-User] single molecule transmission

[PERSSON Martin]

I took your geometry and ran it through the Materials Studio version of DFTB+ using the mio library.
I don’t get any peak at the Fermi level.

Best Regards,
Martin

From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] On Behalf Of Raha khalili
Sent: Tuesday, April 05, 2016 11:41 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] single molecule transmission

Dear Alessandro,
Very thanks for your kind helping. It worked well. I changed the geometry and found the transmission  (here is attached) but i am not sure whether it is correct or not. It seems to have a peak at fermi level means the structure behaves metallic that may not be in agreement with DFT calculation for benzene+cnt electrodes (J. Phys. Chem. A 2009, 113, 4100–4104). It will be very kind of to help me in this case.
Best regards,
Raha

On Tue, Apr 5, 2016 at 12:50 PM, Alessandro Pirrotta <alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>> wrote:
Dear Raha,

I have encountered this issue before. I think your only problem is the ordering of the atoms of your contacts.
Please, have a look at section 2.1.1.2 of this guide<http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html>
http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html

Cheers,
Alessandro

Alessandro Pirrotta
PhD student


Faculty of Science
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41
alessandro.pirrotta at chem.ku.dk<mailto:alessandro.pirrotta at chem.ku.dk>
http://nano.ku.dk/english/research/nanochemistry/solomon_group/
www.ki.ku.dk<http://www.ki.ku.dk/>

On 05 Apr 2016, at 08:54, Raha khalili <khadije.khalili at gmail.com<mailto:khadije.khalili at gmail.com>> wrote:

Hello!
I am trying to find transmission of a single molecule sandwiched between two CNT electrodes. My calculations got converged but the final transmission order is very low, almost zero.
Here are attached the input and ouput files. Any help will be really appreciated.
Best regards,
Raha

--
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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--
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran

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