<div dir="ltr"><p class="MsoNormal" style="line-height:normal"><span style="font-family:"Times New Roman","serif"">Dear Sir/Madam</span></p>
<pre><span style="font-size:11pt;font-family:"Times New Roman","serif"">I am trying to reproduce the Raman spectra of graphyne system reported by Zhang et al [J. Phys. Chem. C, <span class="">2016</span>, <span class="">120</span> (19), pp 10605–10613]. <br>In my calculated spectra, I have found the Raman peaks are located more or less on same frequency as observed in the paper of Zhang et al. <span style="mso-spacerun:yes"> </span>The position of the Raman peaks are given below-</span></pre><pre><span style="font-size:11pt;font-family:"Times New Roman","serif"">…………………</span></pre>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""> </span><span style="font-family:"Times New Roman","serif""># mode<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>[THz]<span style="mso-spacerun:yes"> </span>IR<span style="mso-spacerun:yes"> </span>Raman<span style="mso-spacerun:yes"> </span>depol.fact</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>1<span style="mso-spacerun:yes"> </span>-0.00<span style="mso-spacerun:yes">
</span>-0.0000<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.7265</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>-0.00<span style="mso-spacerun:yes">
</span>-0.0000<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.7498</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>3<span style="mso-spacerun:yes"> </span>0.00<span style="mso-spacerun:yes">
</span>0.0000<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0001 <span style="mso-spacerun:yes"> </span>0.5641</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>180.32<span style="mso-spacerun:yes">
</span>5.4057<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>1.4898<span style="mso-spacerun:yes"> </span>0.2967</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>5<span style="mso-spacerun:yes"> </span>180.47<span style="mso-spacerun:yes">
</span>5.4103<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>1.5604<span style="mso-spacerun:yes"> </span>0.7466</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>6<span style="mso-spacerun:yes"> </span>232.43<span style="mso-spacerun:yes">
</span>6.9680<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>51.4183<span style="mso-spacerun:yes"> </span>0.7500</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>7<span style="mso-spacerun:yes"> </span>232.84<span style="mso-spacerun:yes">
</span>6.9804<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>59.4666<span style="mso-spacerun:yes"> </span>0.7500</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>8<span style="mso-spacerun:yes">
</span>249.23<span style="mso-spacerun:yes"> </span>7.4716<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes">
</span>955497.8547<span style="mso-spacerun:yes"> </span>0.1945</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>9<span style="mso-spacerun:yes"> </span>333.27<span style="mso-spacerun:yes">
</span>9.9912<span style="mso-spacerun:yes"> </span>0.0276<span style="mso-spacerun:yes"> </span>6.5036<span style="mso-spacerun:yes"> </span>0.6017</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>10<span style="mso-spacerun:yes"> </span>401.52<span style="mso-spacerun:yes">
</span>12.0373<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0027<span style="mso-spacerun:yes"> </span>0.3409</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>11<span style="mso-spacerun:yes"> </span>413.75<span style="mso-spacerun:yes">
</span>12.4038<span style="mso-spacerun:yes"> </span>0.0589<span style="mso-spacerun:yes"> </span>0.0026<span style="mso-spacerun:yes"> </span>0.5983</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>12<span style="mso-spacerun:yes"> </span>414.29<span style="mso-spacerun:yes">
</span>12.4201<span style="mso-spacerun:yes"> </span>0.0586<span style="mso-spacerun:yes"> </span>0.0128<span style="mso-spacerun:yes"> </span>0.2304</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>13<span style="mso-spacerun:yes"> </span>465.96<span style="mso-spacerun:yes">
</span>13.9692<span style="mso-spacerun:yes"> </span>0.0003<span style="mso-spacerun:yes"> </span>0.0051<span style="mso-spacerun:yes"> </span>0.7477</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>14<span style="mso-spacerun:yes"> </span>506.14<span style="mso-spacerun:yes">
</span>15.1738<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>4286930.6335<span style="mso-spacerun:yes"> </span>0.1763</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>15<span style="mso-spacerun:yes"> </span>506.61<span style="mso-spacerun:yes">
</span>15.1879<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>153395.9276<span style="mso-spacerun:yes"> </span>0.3020</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>16<span style="mso-spacerun:yes"> </span>557.47<span style="mso-spacerun:yes">
</span>16.7124 <span style="mso-spacerun:yes"> </span>0.0001<span style="mso-spacerun:yes"> </span>3677.4093<span style="mso-spacerun:yes"> </span>0.7500</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>17<span style="mso-spacerun:yes"> </span>557.63<span style="mso-spacerun:yes">
</span>16.7175<span style="mso-spacerun:yes"> </span>0.0001<span style="mso-spacerun:yes"> </span>4445.0962<span style="mso-spacerun:yes"> </span>0.7500</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>18<span style="mso-spacerun:yes"> </span>672.04<span style="mso-spacerun:yes">
</span>20.1471<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0257<span style="mso-spacerun:yes"> </span>0.6204</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>19<span style="mso-spacerun:yes"> </span>679.01<span style="mso-spacerun:yes">
</span>20.3562<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>5.2659<span style="mso-spacerun:yes"> </span>0.6276</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>20<span style="mso-spacerun:yes"> </span>679.11<span style="mso-spacerun:yes">
</span>20.3593<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>10.5107<span style="mso-spacerun:yes">
</span>0.2863</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>21<span style="mso-spacerun:yes"> </span>788.70<span style="mso-spacerun:yes">
</span>23.6446<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>14647549.8132<span style="mso-spacerun:yes"> </span>0.1986</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>22<span style="mso-spacerun:yes"> </span>793.96<span style="mso-spacerun:yes">
</span>23.8025<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0232<span style="mso-spacerun:yes"> </span>0.7498</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>23<span style="mso-spacerun:yes"> </span>948.26<span style="mso-spacerun:yes">
</span>28.4280<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>3919030.7925<span style="mso-spacerun:yes"> </span>0.2311</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>24<span style="mso-spacerun:yes"> </span>948.36<span style="mso-spacerun:yes">
</span>28.4312<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>1167947.1815<span style="mso-spacerun:yes"> </span>0.2501</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>25<span style="mso-spacerun:yes"> </span>1059.37<span style="mso-spacerun:yes">
</span>31.7591<span style="mso-spacerun:yes"> </span>3.1810<span style="mso-spacerun:yes"> </span>4.7302<span style="mso-spacerun:yes"> </span>0.2109</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>26<span style="mso-spacerun:yes"> </span>1059.64<span style="mso-spacerun:yes">
</span>31.7672<span style="mso-spacerun:yes"> </span>3.1760<span style="mso-spacerun:yes"> </span>0.1304<span style="mso-spacerun:yes"> </span>0.2298</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>27<span style="mso-spacerun:yes"> </span>1205.12<span style="mso-spacerun:yes">
</span>36.1285<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>56577350.6847<span style="mso-spacerun:yes"> </span>0.2012</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>28<span style="mso-spacerun:yes"> </span>1388.64<span style="mso-spacerun:yes">
</span>41.6303<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>0.0043<span style="mso-spacerun:yes"> </span>0.6020</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>29<span style="mso-spacerun:yes"> </span>1465.22<span style="mso-spacerun:yes">
</span>43.9261<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>710764.1488<span style="mso-spacerun:yes"> </span>0.6076</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>30<span style="mso-spacerun:yes"> </span>1465.26<span style="mso-spacerun:yes">
</span>43.9274<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>1596968.3457<span style="mso-spacerun:yes"> </span>0.3793</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>31<span style="mso-spacerun:yes"> </span>1482.91<span style="mso-spacerun:yes">
</span>44.4565<span style="mso-spacerun:yes"> </span>0.0018<span style="mso-spacerun:yes"> </span>4.9641<span style="mso-spacerun:yes"> </span>0.3255</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>32<span style="mso-spacerun:yes"> </span>1501.10<span style="mso-spacerun:yes">
</span>45.0019<span style="mso-spacerun:yes"> </span>23.8090<span style="mso-spacerun:yes"> </span>1.7968<span style="mso-spacerun:yes"> </span>0.3140</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>33<span style="mso-spacerun:yes"> </span>1501.37<span style="mso-spacerun:yes">
</span>45.0098<span style="mso-spacerun:yes"> </span>23.7976<span style="mso-spacerun:yes"> </span>0.3151<span style="mso-spacerun:yes"> </span>0.3348</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>34<span style="mso-spacerun:yes"> </span>2191.33<span style="mso-spacerun:yes">
</span>65.6945<span style="mso-spacerun:yes"> </span>0.0000
162172387.6538<span style="mso-spacerun:yes"> </span>0.1964</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>35<span style="mso-spacerun:yes"> </span>2230.26<span style="mso-spacerun:yes">
</span>66.8616<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>3616106.5565<span style="mso-spacerun:yes"> </span>0.1860</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>36<span style="mso-spacerun:yes"> </span>2231.11<span style="mso-spacerun:yes">
</span>66.8870<span style="mso-spacerun:yes"> </span>0.0000<span style="mso-spacerun:yes"> </span>2730839.0109<span style="mso-spacerun:yes"> </span>0.1988</span></p>
<pre><span style="font-size:11pt;font-family:"Times New Roman","serif"">……………………………………………………………………….</span></pre><pre><span style="font-size:11pt;font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>But the problem arises in the case of mode symmetry and irreducible representation calculation.<span style="mso-spacerun:yes"> <br> </span>I am not able to generate same irreducible representation like Zhang has got. <br>Of course, I have missed some technique or something wrong with my understanding.<br> My calculated irreducible representations are presented below-</span></pre><pre><span style="font-size:11pt;font-family:"Times New Roman","serif"">……………………..</span></pre>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>Mode
symmetry, C_1 (1)<span style="mso-spacerun:yes"> </span>point group:</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""> </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>freq (<span style="mso-spacerun:yes">
</span>1 -<span style="mso-spacerun:yes"> </span>1) =<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>0.6<span style="mso-spacerun:yes">
</span>[cm-1]<span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>2 -<span style="mso-spacerun:yes">
</span>2) =<span style="mso-spacerun:yes"> </span>3.2<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>3 -<span style="mso-spacerun:yes">
</span>3) =<span style="mso-spacerun:yes"> </span>17.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>4 -<span style="mso-spacerun:yes">
</span>4) =<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>180.3<span style="mso-spacerun:yes">
</span>[cm-1]<span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>5 -<span style="mso-spacerun:yes">
</span>5) =<span style="mso-spacerun:yes"> </span>180.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>6 -<span style="mso-spacerun:yes">
</span>6) =<span style="mso-spacerun:yes"> </span>232.4<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>7 -<span style="mso-spacerun:yes">
</span>7) =<span style="mso-spacerun:yes"> </span>232.8<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>freq (<span style="mso-spacerun:yes">
</span>8 -<span style="mso-spacerun:yes"> </span>8) =<span style="mso-spacerun:yes"> </span>249.2<span style="mso-spacerun:yes">
</span>[cm-1]<span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq
(<span style="mso-spacerun:yes"> </span>9 -<span style="mso-spacerun:yes">
</span>9) =<span style="mso-spacerun:yes"> </span>333.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 10
- 10) =<span style="mso-spacerun:yes"> </span>401.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 11
- 11) =<span style="mso-spacerun:yes"> </span>413.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 12
- 12) =<span style="mso-spacerun:yes"> </span>414.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 13
- 13) =<span style="mso-spacerun:yes"> </span>466.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 14
- 14) =<span style="mso-spacerun:yes"> </span>506.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 15
- 15) =<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>506.6<span style="mso-spacerun:yes">
</span>[cm-1]<span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 16
- 16) =<span style="mso-spacerun:yes"> </span>557.5<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 17
- 17) =<span style="mso-spacerun:yes"> </span>557.6<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 18
- 18) =<span style="mso-spacerun:yes"> </span>672.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 19
- 19) =<span style="mso-spacerun:yes"> </span>679.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 20
- 20) =<span style="mso-spacerun:yes"> </span>679.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 21
- 21) =<span style="mso-spacerun:yes"> </span>788.7<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 22
- 22) =<span style="mso-spacerun:yes"> </span>794.0<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 23
- 23) =<span style="mso-spacerun:yes"> </span>948.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 24
- 24) =<span style="mso-spacerun:yes"> </span>948.4<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 25
- 25) =<span style="mso-spacerun:yes"> </span>1059.4<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 26
- 26) =<span style="mso-spacerun:yes"> </span>1059.6<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 27
- 27) =<span style="mso-spacerun:yes"> </span>1205.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 28
- 28) =<span style="mso-spacerun:yes"> </span>1388.6<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 29
- 29) =<span style="mso-spacerun:yes"> </span>1465.2<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 30
- 30) =<span style="mso-spacerun:yes"> </span>1465.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 31
- 31) =<span style="mso-spacerun:yes"> </span>1482.9<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 32
- 32) =<span style="mso-spacerun:yes"> </span>1501.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 33
- 33) =<span style="mso-spacerun:yes"> </span>1501.4<span style="mso-spacerun:yes"> </span>[cm-1] <span style="mso-spacerun:yes"> </span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 34
- 34) =<span style="mso-spacerun:yes"> </span>2191.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 35
- 35) =<span style="mso-spacerun:yes"> </span>2230.3<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-spacerun:yes"> </span>freq ( 36
- 36) =<span style="mso-spacerun:yes"> </span>2231.1<span style="mso-spacerun:yes"> </span>[cm-1]<span style="mso-spacerun:yes">
</span>--> A<span style="mso-spacerun:yes"> </span>I+R</span></p>
<pre><span style="font-size:11pt;font-family:"Times New Roman","serif"">…………………………………….. </span></pre>
<p class="MsoNormal" style="margin-bottom:0.0001pt;text-align:justify;line-height:normal"><span style="font-family:"Times New Roman","serif"">My questions are </span></p>
<p class="" style="margin-bottom:0.0001pt;text-align:justify;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-list:Ignore">1.<span style="font:7pt "Times New Roman"">
</span></span></span><span style="font-family:"Times New Roman","serif"">How can I generate the correct
irreducible representation for graphyne? </span><span style="font-family:"Times New Roman","serif"">Please
suggest me the correct path. </span><span style="font-family:"Times New Roman","serif""><br></span></p><p class="" style="margin-bottom:0.0001pt;text-align:justify;line-height:normal"><span style="font-family:"Times New Roman","serif"">Here I have attached the input files
(<a href="http://grapyne.scf.in">grapyne.scf.in</a> and <a href="http://graphyne.phonon.in">graphyne.phonon.in</a>) for details information. </span></p>
<p class="" style="margin-bottom:0.0001pt;text-align:justify;line-height:normal"><span style="font-family:"Times New Roman","serif""><span style="mso-list:Ignore">2.<span style="font:7pt "Times New Roman"">
</span></span></span><span style="font-family:"Times New Roman","serif"">I have calculated the Raman spectra
of graphene with the same procedure and found exact irreducible representation. Why
problem arises in the case of graphyne? Because graphene and graphyne have same hexagonal symmetry.<br></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""><br></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">I am waiting for any reply. Any help will be thankfully
acknowledged.</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""> </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Thanking you.</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""> </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Sincerely</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Barnali Bhattacharya</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Ph.D student</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Department of physics</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif"">Assam University </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span style="font-family:"Times New Roman","serif""> </span></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif""> </span></p></div>