Question for calculation of water layer on Pt metal surfaces
Chanwoo Noh
eric... at gmail.com
Thu Oct 20 10:14:29 UTC 2016
Dear Conrad,
I am sorry that I missed to mention the important points you pointed out.
My goal of the study is to calculate the IR vibrational spectrum of
hydronium ion and water on Pt(111) metal surface.
It is necessary to perform geometry optimization before calculating
vibrational specturm, so I asked about calculating geometry optimization.
In addition to the system I mentioned above, I will also calculate the
system in which the number of water layer is two or three, and I will
compare the IR spectrum of those systems.
Best regards,
Chanwoo Noh
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