<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"></p><div dir="auto">Dear all </div><div dir="auto"><span style="font-size:17px"> I am a beginner in QE. Here are my question about adsorption energy. ( ex H2O adsorb on Cu surface )</span><br></div><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span> I know that I have to optimize the structure of the adsorbent molecule and the surface respectively. And then optimize the adsorbent + surface system.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>Getting the adsorption energy by the equation</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>Eads= E(Ad+surface)-</span><span>[</span><span>(Ead)+(Esurface)</span><span>]</span><span> </span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span> But I am confused about the more specific step of how to use QE to study it.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>First , I think I have to build the surface with the molecule above it. I try to use the BURAI to build the slab but I fail to build the molecule above it. Because I can not built the molecule with accurate bond length or angle which just like the Gaussview can do . </span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span> Alternatively, I hope to use VESTA to build the slab and then output the xyz file to Avogadro. And then build the more accurate molecule structure above the slab by Avogadro. After that, output the xyz file to BURAI to create the QE input file. Is that alright ? Or is there any software or method that is more easily to build the molecule + slab surface system ? </span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span> Also, which part or parameter that I should be aware of ? I think there are still a lot to be concerned. Like the size of the slab, the distance between adsorbent and surface , the QE input file parameter, all of these could affect the convergence of the SCF and the accuracy of the energy. As a beginner, how to start studying the adsorption energy ?</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span> I will really appreciate that if you could kindly teach me the more specific instruction of adsorption energy calculation.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>Thank you so much!</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>Best regards</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal"><span>Sydney Liu</span></p>
-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">TOK TAIWAN CO.,LTD<br>Sydney Liu<br>E-mail : <a href="mailto:danosunny@gmail.com">danosunny@gmail.com</a><br></div>