Stability of Si70 cage structures |
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Authors: | Email author" target="_blank">B-X?LiEmail author J-H?Liu S-C?Zhan |
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Institution: | (1) Department of physics, Hangzhou Teachers College, Hangzhou, Zhejiang, 310012, P.R. China;(2) Institute of condensed physics, Hangzhou Teachers College, Hangzhou, Zhejiang, 310012, P.R. China;(3) Department of chemistry, Hangzhou Teachers College, Hangzhou, Zhejiang, 310012, P.R. China |
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Abstract: | We have performed calculations on the cage structures with and without inner
atoms, a stacked structure for Si70 cluster by using FP-LMTO-MD method.
It is found that the Si70 perfect cages, including its ionic cages,
would distort into puckered hollow balls. But the distorted hollow ball is
still less stable than a stacked structure. Further calculations suggest
that a distorted cage structure with inner atoms, resulting from Si60
perfect cages by inserting 10 inner atoms, is much more stable than the
distorted hollow cage and the stacked structure of Si70. |
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Keywords: | |
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