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about calculation of defect
Posted: Wed Jun 13, 2007 12:07 am
by lanjh
Hi
I want to study the Pt surfce with a defect. But I am not sure whether it is needed to set IDIPOL to correct the results.
Look forward to your reply
about calculation of defect
Posted: Fri Jun 15, 2007 2:34 am
by ye
What's the nature of this surface? What are you doing with it? Did you set IDIPOL for the defect-free version?
about calculation of defect
Posted: Fri Jun 15, 2007 6:12 am
by lanjh
Thanks/ On Pt surface there are a losing Pt atom. The want to study the catalysis of such empty sites/ So I wonder whether it should take charge or use the IDIPOL correction.
Look forward to your reply.
about calculation of defect
Posted: Fri Jun 15, 2007 11:52 am
by admin
for the free Pt surface (though there is one Pt defect) , it will not be necessary to use IDIPOL