<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma, sans-serif; font-size: 16px; direction: ltr"><font face="Times New Roman, serif"><br></font><div><font face="Times New Roman, serif"><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Hi</span></span><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb"><br></span></span></span></font></div><div><font face="Times New Roman, serif"><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><br></span></font></div><div><font face="Times New Roman, serif"><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">I am making a biometallic surface to absorb an organic molecule, first I opt only the biometallic slab structure and then adsorb the molecule on it.</span></span> <span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">My metals are platinum and tin, but unfortunately, when relaxing the adsorption structure, the tin atoms are separated from the composition, and I don't know why.</span></span><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb"> </span></span><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">I have done the same calculations for platinum with other metals instead of tin and have not observed this problem.</span></span></span></span></font></div><div><font face="Times New Roman, serif"><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">Thanks for any advice</span></span>.<br></span></font></div><div><font face="Times New Roman, serif"><span class="HwtZe" jsaction="mouseup:BR6jm" jsname="jqKxS" lang="en"><span jsaction="agoMJf:PFBcW;MZfLnc:P7O7bd;nt4Alf:pvnm0e,pfE8Hb,PFBcW;B01qod:dJXsye;H1e5u:iXtTIf;lYIUJf:hij5Wb;bmeZHc:iURhpf;Oxj3Xe:qAKMYb,yaf12d" jsname="txFAF" class="jCAhz ChMk0b" jscontroller="Gn4SMb"><span class="ryNqvb" jsaction="click:E6Tfl,GFf3ac,tMZCfe; contextmenu:Nqw7Te,QP7LD; mouseout:Nqw7Te; mouseover:E6Tfl,c2aHje" jsname="W297wb">I am attaching the image of the structure after relaxation and input calculations.</span></span></span></font></div><div align="left"><br></div><div><br></div><div><br></div><div><br></div><div><div data-crea="font-wrapper" style="direction: ltr;"><font face="Times New Roman, serif">--</font></div><div data-crea="font-wrapper" style="direction: ltr;"><font face="Times New Roman, serif">khouini fahime,PH.D student<br> physical chemistry, university of zanjan</font></div></div><div><br></div></div></body></html>