Framework Contraction in Na-Stuffed Si(<i>cF</i>136)
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Systematic crystal structure refinements from powder X-ray diffraction data as well as density functional theory calculations demonstrate that the silicon clathrate II Si(cF136) exhibits a lattice contraction as Na is introduced solely into the Si28 cages. When the Si20 cages, in addition, begin to be filled with Na, a contrasting lattice expansion results. The nonmonotonic structural response to filling is an indication of markedly dissimilar guest−framework interactions for Na@Si20 and Na@Si28.
创建时间：
2010-06-21
