Prediction of Stable structure and properties for new silicon nanowire

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Recently, many experimental and theoretical studies for metal inclusion silicone cluster have been carried out. This situation caused by tungsten encapsulated silicon 12 have a hexagonal structure and very stable properties which obtained by Tukuba University's group using experimental and theoretical approaches. As a metal-silicon binary system, silicon clathrate is well known, which structure based on one metal covered by Si20, Si 24, Si28. In the present study, we performed an element dependence on physical properties and stabilities for the silicone-fullerene and a nano-structure based on their unite. Moreover, we predicted non-metal encapsulated silicon cluster stabilized by hydrogen terminated. We examined the most stable structure and physical properties for many metal element and binary metal system, then we got understandings for these materials. For instance, we calculated Zr and Ti encapsulated two silicone 16mers, as a pseudo-molecule. We confirmed Zr encapsulated silicon cluster can connect each other with bond length kept of 2.52 angstrom. Finally, we show metal-encapsulated silicon nanowire are stable. On the other hand, Ti silicon cluster have a week bond like a van der Waals, then the cluster can exist with cluster own properties. Namely, this result implies this cluster can be used as a materials for self-assembled method. Finally, we showed a feasibility that metal encapsulated silicon cluster which have a ferromagnetic properties can be used as material for nano-scale magnetic recording. Moreover, we investigated conductance properties for metal encapsulated silicon cluster by first principles calculations. We showed that these materials can be easily controlled from metal to semiconductor and half metal by their metal elements. We found a new expected property for using as spintronic materials in a field of magnetism.