Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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We can see that the result is an initial vertical relaxation followed by asymmetric dimerisation of the top<br />
layer silicon atoms. Asymmetric dimerisation has been seen experimentally [6] and has been confirmed<br />
by detailed theoretical calculations [7]. The bond lengths are shown in figure 11 below (the numbers in<br />
brackets are taken from reference [7]).<br />
Figure 11:Principle bond lengths compared <strong>with</strong> the results of other<br />
theoretical work (in brackets).
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