Distorted cage structures of Si36 cluster |
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| Institution: | 1. Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang, 310027, China;2. Department of Physics, Hangzhou Teachers College, Hangzhou, Zhejiang, 310012, China;1. Department of Physics, Microfluidic Chip Institute, Key Laboratory of Organosilicon Chemistry and Material Technology of Ministry of Education, Hangzhou Normal University, Hangzhou, Zhejiang 310036, China;2. School of Physics and Electronic Information, Wenzhou University,Wenzhou, Zhejiang 325027, China;1. Department of Physics, Hangzhou Teachers'' College, Hangzhou, Zhejiang 310012, China;2. Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| Abstract: | Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have performed calculations on the fullerene cage structures and the binding energies of Si36 cluster. It is found that their atomic arrangement tends towards tetrahedral geometry. The distorted structures are very stable. In addition, we have also investigated a stacked structure by tricapped trigonal prisms (TTP). The stacked structure is slightly more stable than the distorted fullerene cages. Their electronic states suggest that they present different electric properties. |
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