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<DIV><FONT face=Arial size=2>Hello Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I want to calculate the energetics of oxygen bonded
to C at the surface of SiC. I am uncertain about how to proceed. Would the
following steps be correct?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(1) Create a SiC supercell (say 2x2x2) with vacuum
slab (say 2 Ang). here I would use optimised SiC cell parameters.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(2) Can I proceed with the scf cycle or do I need
to use MINI ?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(3) Create another supercell and add a single atom
of oxygen over a C on the surface bordering the vacuum region. Do I need to use
MINI again?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>(4) Find the difference in cohesive energies in the
two cells to determine the cohesive energy of C-O bonding on
surface.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Would this be the correct way to do it? If anybody
has publications on similar subjects please let me know.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you in advance for your
suggestions.</FONT></DIV>
<DIV><FONT face=Arial size=2>Best wishes,</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV></BODY></HTML>