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<span style="-webkit-text-size-adjust: auto;">Dear all</span><br><blockquote class="iosymail"><div id="yiv9903335404"><div class="yiv9903335404yqt7206553270" id="yiv9903335404yqtfd41302"><blockquote class="yiv9903335404iosymail"><div id="yiv9903335404"><div><br clear="none"><div><span style="">I’m trying to reproduce the adsorption energy for Ni5P4- 001(C-terminated) mentioned in this paper( <a rel="nofollow" shape="rect" class="yiv9903335404enhancr2_B945A3A8-B38B-4C04-99DD-48375BC38565" target="_blank" href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full">Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation</a> ) </span><span style="">but the author didn’t specifically mentioned how many layers they used for this one.</span></div><div><span style=""><br clear="none"></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=""> that in the Ni5P4 </span><span style="">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=""> to consider only Half unit cell ? Did the author </span><span style="">or considered 0.5 or 1.5 of lattice parameter (c)</span></div><div><br clear="none"></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=""></span></div><div><span style=""><br clear="none"></span></div><div><span style=""><br clear="none"></span></div><div><a rel="nofollow" shape="rect" class="yiv9903335404enhancr2_FC919CF3-6308-408B-99F2-72F1473856E6" target="_blank" href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" style="">Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation</a><span style=""> </span></div><div><div><br clear="none"></div><div class="yiv9903335404yahoo-link-enhancr-card yiv9903335404yahoo-link-enhancr-cardSize-medium yiv9903335404yahoo-link-enhancr-cardType-yenhancr yiv9903335404yahoo-link-enhancr-cardCategory-article yiv9903335404ymail-preserve-class yiv9903335404ymail-preserve-style" id="yiv9903335404enhancr2_FC919CF3-6308-408B-99F2-72F1473856E6" style="max-width:400px;font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;" 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 rel="nofollow" shape="rect" class="yiv9903335404yahoo-enhancr-cardlink" target="_blank" href="https://www.frontiersin.org/articles/10.3389/fchem.2019.00444/full" style="text-decoration:none !important;color:#000 !important;"> <table class="yiv9903335404card-wrapper yiv9903335404yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" style="max-width:400px;"><tbody><tr><td colspan="1" rowspan="1" width="400"> <table class="yiv9903335404card yiv9903335404yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" width="100%" style="max-width:400px;"><tbody><tr><td colspan="1" rowspan="1" valign="top" class="yiv9903335404card-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;min-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"> <table class="yiv9903335404yahoo-ignore-table" cellpadding="0" cellspacing="0" border="0" style="width:100%;"><tbody><tr><td colspan="1" rowspan="1" valign="top" style="background:transparent url('https://s.yimg.com/nq/storm/assets/enhancrV2/12/overlay-tile.png') repeat left top;min-height:200px;" background="https://s.yimg.com/nq/storm/assets/enhancrV2/12/overlay-tile.png" bgcolor="transparent"> <table class="yiv9903335404yahoo-ignore-table" height="185" style="width:100%;min-height:185px;min-height:185px;"><tbody><tr><td colspan="1" rowspan="1" class="yiv9903335404card-richInfo2" style="text-align:left;text-align:left;padding:15px 0 0 15px;vertical-align:top;"> </td><td colspan="1" rowspan="1" class="yiv9903335404card-actions" style="text-align:right;padding:15px 15px 0 0;vertical-align:top;"> <div class="yiv9903335404card-share-container"></div> </td></tr></tbody></table> </td></tr></tbody></table> </td></tr><tr><td colspan="1" rowspan="1"> <table align="center" class="yiv9903335404card-info yiv9903335404yahoo-ignore-table" 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-left:auto;margin-right:auto;"><tbody><tr><td colspan="1" rowspan="1" style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;"> </td><td colspan="1" rowspan="1" style="vertical-align:middle;padding:16px 12px;width:99%;"> <h2 class="yiv9903335404card-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="yiv9903335404card-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 colspan="1" rowspan="1" 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 clear="none"></div><br clear="none"></div><div><br clear="none"><img class="yiv9903335404ymail-preserve-class yiv9903335404inline-image-guid-B0BDF153-5648-47B8-B160-940FB4CD7F87 yiv9903335404rte-inline-saved-image" src="cid:ywjURhSBtUBODupjYQF3" yahoo_partid="2" alt="Inline image" style="width:100%;"><div><br clear="none"></div><span id="yiv9903335404yahoo-rte-cursor-span"></span></div><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="https://overview.mail.yahoo.com/?.src=iOS">Sent from Yahoo Mail for iPhone</a><br clear="none"></div>
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