How to calculate the ion adsorption energy on a surface?

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sunsr
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How to calculate the ion adsorption energy on a surface?

#1 Post by sunsr » Fri Mar 18, 2016 7:34 am

Hi, We want to calculate the ion adsorption energy on some surface,such as the bivalent copper ion (Cu2+) adsorbed on the ZnO surface. Could VSAP treat it as the neutral system?
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Re: How to calculate the ion adsorption energy on a surface?

#2 Post by admin » Fri Mar 18, 2016 1:15 pm

Have a look at older threads, e.g.
http://cms.mpi.univie.ac.at/vasp-forum/ ... ems#p17683
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