[DFTB-Plus-User] single molecule transmission

[Raha khalili]

Dear Martin,

Thanks a lot for your email. Quite interesting!! Here is attached the final
transmission plot for my calculation in addition to input files. I also
used mio parameter set.
May I ask you which k-point sampling did you use? I am trying to change
different parameters to find the solution.

Best,
Raha

On Tue, Apr 5, 2016 at 5:17 PM, PERSSON Martin <Martin.PERSSON at 3ds.com>
wrote:

> 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> 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
>
> http://nano.ku.dk/english/research/nanochemistry/solomon_group/
>
> www.ki.ku.dk
>
>
>
> On 05 Apr 2016, at 08:54, Raha khalili <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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-- 
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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