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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

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