[Wien] Tetrahedral Symmetry
fabella
wfabella at niu.edu
Fri Feb 18 00:24:40 CET 2005
Hello users,
I have a question regarding tetrahedral symmetry. For the vacancy
formalism of Group IV elements it is well known that there is
tetrahedral distortion during relaxation. This (Tetrahedral symm) Td
is reduced to D2d, were there are normally 2 shorter bonds and 4 longer
bonds between atoms forming the tetrahedron.
-The Question-
I have relaxed a Group IV vacancy and the variation between short and
longer bonds is about 10 pm (?), so not very much distortion? In
addition, the relaxation has decreased the volume of the vacancy by
50%. So relaxation, the forces are sufficiently minimized, but the
tetrahedral distortion is small!
May I be enlightened by any explanations why this is so?
Thank You for answering this question in advance!!!
Wesley
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