Messages

1

General Questions and Answers / Desorption energy

« on: August 14, 2019, 18:32 »

Hi
I am trying to make a gas sensor using ATK VNL. I would like to know how can I calculate desorption energy to study the phenomenon post gas adsorption.
Thanks in advance!!

Regards,
Jupinder

2

General Questions and Answers / Re: Geometry distorts after optimization

« on: June 27, 2019, 12:49 »

Thanks for the reply!
I am using ATK 2013 version. Can you please guide me how i can alter the Fuzz factor in this version because i am unable to find this option in the viewer.

3

General Questions and Answers / Geometry distorts after optimization

« on: June 19, 2019, 11:16 »

Hello

I have been trying to optimize fullerene molecule by adding a gas molecule to it till the point forces converge to 0.05eV/Angstrom. After optimization all the bonds break and i can see only constituent atoms spread in space. Why does the geometry of the fullerene and gas molecule distort after optimization? What can i do to correct it?

Thanks in advance!!

Regards
Jupinder

4

General Questions and Answers / Re: Transmission pathways

« on: June 6, 2019, 13:39 »

Thanks alot for your help

5

General Questions and Answers / Transmission pathways

« on: June 5, 2019, 20:25 »

Hi
I am interested to know how we can calculate transmission pathways for a molecular junction? What kind of inferences can we draw from transmission pathways? What information does it give about the current flow?

Thanks in advance!!