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Óù½£½­ºþ(½ð±Ò+5, Ä£ÄâEPI+1): лл 2011-05-04 21:23:05
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Originally posted by dragon5061 at 2011-05-04 14:31:36:
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1. First convert the diamond structure into primitive cell using the Build module in Material Studio.
2. Change the lattice parameter to a/1.4 (here a is the lattice constant of PAF-1 structure i.e. a= 23.7195).
3. Replace the C-C with biphenyl in the primitive cell.
4. Finally redefine the lattice parameter under Build module as A = 1 1 -1 B= -1 1 -1 and C = -1 1 1
5. Then optimize the structure using the forcite module in MS.
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