I know nothing about your system, but what you report simply seem the evidence of an endothermal adsorption, stabilized by a energy barrier. Have you got strong reasons to believe that this cannot be the case? Regards, Stefano B
___ Stefano Baroni, Trieste -- http://stefano.baroni.me > On 5 Dec 2018, at 18:45, Mohamed Safy <[email protected]> wrote: > > Dear QE users > I am trying to study the adsorption of a negatively charged molecule on a > core of polymer. The relaxed cell showed the formation of four hydrogen bonds > (with O...H distance range between 1.7 and 1.95 angstrom). But, when I > calculated the adsorption energy I found it a positive value (44 kcal/mol). > any advice or suggestion please. > Thanks in advance > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
