Hello Shaikat,

The library of Materials Studio also has "diamond" crystal structure (zinc blende structure). So, you can import this CIF file and then do "geometry optimization". You can replace the C atoms in the unit cell by B atoms (select c atoms, on your left hand select composition), and then do another geometry optimization. go to "build" >> surfaces>>> cleave surface along (111). The cleaving process along certain plane, "polar" and "non-polar" surfaces is very important. Then, go to build>> crystals >> build vacuum slab. Finally, do geometry optimization. You will get a single layer of boron know as borophene. Check this article to compare your results with. ٍSimilar process can be used for "graphite", except the cleaving process, you can use "make P1" from build>>symmetry, remove one layer, find symmetry "impose" and then follow the same process above .

Article Experimental realization of honeycomb borophene

Good luck

Hello Shaikat,

The library of Materials Studio also has "diamond" crystal structure (zinc blende structure). So, you can import this CIF file and then do "geometry optimization". You can replace the C atoms in the unit cell by B atoms (select c atoms, on your left hand select composition), and then do another geometry optimization. go to "build" >> surfaces>>> cleave surface along (111). The cleaving process along certain plane, "polar" and "non-polar" surfaces is very important. Then, go to build>> crystals >> build vacuum slab. Finally, do geometry optimization. You will get a single layer of boron know as borophene. Check this article to compare your results with. ٍSimilar process can be used for "graphite", except the cleaving process, you can use "make P1" from build>>symmetry, remove one layer, find symmetry "impose" and then follow the same process above .

Article Experimental realization of honeycomb borophene

Good luck

Dear Mohammed M. Obeid

Thank you so much for this very helpful answer.

Thank you Mohammed Obeid. It was very useful and exact and worked for me too.