Topics

1

General Questions and Answers / Calculating HOMO-LUMO energies at different bias voltages in molecular junction

« on: June 26, 2017, 10:04 »

kindly respond about how to find orbital energies or plot molecular energy spectrum at different bias voltages

PFA table showing orbital energies as a function of bias voltages.

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General Questions and Answers / speeding up my Silicene nanoribbon geometry optimization process in ATK-DFT

« on: September 22, 2016, 09:29 »

whenever i try to optimize SINR geometry it takes too much time compared to GNR and BNNR. what can i do to speed up this? And if i perform doping in it , bond with those doped atoms disappears!!! any suggestion from side would be highly appreciated...

thanks

3

General Questions and Answers / building atomic chain lets say carbon chain

« on: September 21, 2016, 08:58 »

i am new to atk.so plz let me know how can i build atomicchain in atk-vnl. As i am working on nanoribbons and attaching atomic chains to device.

4

General Questions and Answers / building a graphene nanoribbon and optimizing its geometry using atk-dft

« on: September 14, 2016, 13:13 »

I have tried building zigzag-silicene nanoribbon in this way:
add->nanoriboon->replaced carbon atomsby silicon and changed bond length to 2.25 from default 1.4086 for carbon.and then selected 8 atoms wide->and repeated it 3 times-> then sent it to script generator and optimized its geometry using atk-dft but calculation did not converge at all ...algo i tried c-chain doping in it but i can't see some newly formed c-si and c-c bonds in the structure. plz let me know if i am doing it the right way or missing something.

thanks