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Dear all<div><br><div><span style="-webkit-text-size-adjust: auto;">I’m trying to reproduce the adsorption energy for Ni5P4- 001(C-terminated) mentioned in this paper( <a href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" target="_blank" class="enhancr2_B945A3A8-B38B-4C04-99DD-48375BC38565">Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation</a> ) </span><span style="-webkit-text-size-adjust: auto;">but the author didn’t specifically mentioned how many layers they used for this one.</span></div><div><span style="-webkit-text-size-adjust: auto;"><br></span></div><div>I need to create C- terminated surface </div><div>How to do it ? Should i consider the supercell from bottom to C only ? Given that it’s only half of the unit cell (Ni5P4) ?, it worth noting<span style="-webkit-text-size-adjust: auto;"> that in the Ni5P4 </span><span style="-webkit-text-size-adjust: auto;">unit cell , the upper half of unit cell is the same as the lower one , but rotated by 180 degree. For this unit cell, Is it possible </span><span style="-webkit-text-size-adjust: auto;"> to consider only Half unit cell ? Did the author </span><span style="-webkit-text-size-adjust: auto;">or considered 0.5 or 1.5 of lattice parameter (c)</span></div><div><br></div><div>Attached is image for unit cell along 001 plane with different terminations.</div><div>The link below for the paper.</div><div><span style="-webkit-text-size-adjust: auto;"></span></div><div><span style="-webkit-text-size-adjust: auto;"><br></span></div><div><span style="-webkit-text-size-adjust: auto;"><br></span></div><div><a href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" target="_blank" class="enhancr2_FC919CF3-6308-408B-99F2-72F1473856E6" style="-webkit-text-size-adjust: auto;">Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation</a><span style="-webkit-text-size-adjust: auto;"> </span></div><div><div><br></div><div id="enhancr2_FC919CF3-6308-408B-99F2-72F1473856E6" class="yahoo-link-enhancr-card yahoo-link-enhancr-cardSize-medium yahoo-link-enhancr-cardType-yenhancr yahoo-link-enhancr-cardCategory-article ymail-preserve-class ymail-preserve-style" style="max-width:400px;font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;" contenteditable="false" data-url="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" data-type="LINK_ENHANCR_ATTACHMENT_TYPE_INLINE" data-category="article" data-embed-url="" data-size="medium"> <a href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" style="text-decoration:none !important; color: #000 !important;" class="yahoo-enhancr-cardlink" target="_blank" rel="noreferrer"> <table class="card-wrapper yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" style="max-width:400px;"> <tbody><tr> <td width="400"> <table class="card yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" width="100%" style="max-width:400px;"> <tbody><tr> <td class="card-primary-image-cell" style="background:#000 url('https://s.yimg.com/lo/api/res/1.2/uioEx8p3a2sYwX4OUcx_0A--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://www.frontiersin.org/files/MyHome%20Article%20Library/465155/465155_Thumb_400.jpg.cf.jpg') no-repeat center center;background-size:cover;height:200px;position:relative;" background="https://s.yimg.com/lo/api/res/1.2/uioEx8p3a2sYwX4OUcx_0A--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://www.frontiersin.org/files/MyHome%20Article%20Library/465155/465155_Thumb_400.jpg.cf.jpg" bgcolor="#000000" valign="top"> <!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:400px;height:218px;position:absolute;top:0;left:0;"><v:fill type="frame" color="#000000" src="https://s.yimg.com/lo/api/res/1.2/uioEx8p3a2sYwX4OUcx_0A--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://www.frontiersin.org/files/MyHome%20Article%20Library/465155/465155_Thumb_400.jpg.cf.jpg"/></v:rect><![endif]--> <table class="yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" valign="top" style="width:100%;"> <tbody><tr> <td style="background:transparent url('https://s.yimg.com/nq/storm/assets/enhancrV2/12/overlay-tile.png') repeat left top;height:200px;" background="https://s.yimg.com/nq/storm/assets/enhancrV2/12/overlay-tile.png" bgcolor="transparent" valign="top"> <!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:400px;height:218px;position:absolute;top:-18px;left:0;"><v:fill type="pattern" color="#000000" src="https://s.yimg.com/nq/storm/assets/enhancrV2/12/overlay-tile.png"/><v:textbox inset="0,0,20px,0"><![endif]--> <table class="yahoo-ignore-table" height="185" style="width:100%;height:185px;min-height:185px;"> <tbody><tr> <td class="card-richInfo2" style="text-align:left;text-align:left;padding:15px 0 0 15px;vertical-align:top;"> </td> <td class="card-actions" style="text-align:right;padding:15px 15px 0 0;vertical-align:top;"> <div class="card-share-container"></div> </td> </tr> </tbody></table> <!--[if gte mso 9]></v:textbox></v:rect><![endif]--> </td> </tr> </tbody></table> </td> </tr> <tr> <td> <table class="card-info yahoo-ignore-table" align="center" cellpadding="0" cellspacing="0" border="0" style="background:#fff;position:relative;z-index:2;width:95%;max-width:380px;border:1px solid #e0e4e9;border-bottom:3px solid #000000;margin-top:-40px;margin-left:auto;margin-right:auto;"> <tbody><tr> <td style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;"> </td> <td style="vertical-align:middle;padding:16px 12px;width:99%;"> <h2 class="card-title" style="font-size: 16px; line-height:19px; margin:0 0 4px 0;font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;">Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation</h2> <p class="card-description" style="font-size:11px;line-height:15px;color:#999;">Ni5P4 has received considerable attention recently as a potentially viable substitute for Pt as the cathode material for catalytic water splitting. The current investigation focuses on theoretical understandings of the characteristics of active sites</p> </td> <td style="text-align:right;padding:16px 12px 16px 0;"> </td> </tr> </tbody></table> </td> </tr> </tbody></table> </td> </tr> </tbody></table> </a> </div><div><br></div><br></div><div><br><img class="ymail-preserve-class inline-image-guid-B0BDF153-5648-47B8-B160-940FB4CD7F87 rte-inline-saved-image" src="cid:B0BDF153-5648-47B8-B160-940FB4CD7F87" data-guid="B0BDF153-5648-47B8-B160-940FB4CD7F87" alt="Inline image" style="width: 100%; ;"><div><br></div><span id="yahoo-rte-cursor-span"></span></div><br><a href="https://overview.mail.yahoo.com/?.src=iOS">Sent from Yahoo Mail for iPhone</a><br></div>
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