Dear friends,
Thanks very for your attention.
I'm trying to calculate the adsorption of CO on SnO2 surface. Firstly, I relaxed the ideal SnO2(110) surface. Then, I put a CO atop the surface. A weird thing happened: The CO molecule seems extremely unstable. The C or O atom jumped out of the supercell lattice. I tried several jobs with different CO initial positions, but the problem kept happening. Then I tried to calculate single CO and CO2 molecules. Again, the C or O atom jumped out of the lattice box.
Could somebody tell me what's the problem? Why does CO or CO2 molecule seem so unstable in a periodic box?
Thanks very much
Feng Gao, PhD
Problem about calculating CO adsorption
Moderators: Global Moderator, Moderator
-
feng_gao
- Newbie
- Posts: 1
- Joined: Tue Sep 03, 2013 9:29 pm
Problem about calculating CO adsorption
Last edited by feng_gao on Tue Sep 03, 2013 9:59 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Problem about calculating CO adsorption
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP