Prediction of Stable structure and properties for new silicon nanowire

近年来，对金属包合有机硅簇进行了大量的实验和理论研究。这种情况是由Tukuba大学的研究小组通过实验和理论方法获得的钨封装硅12具有六边形结构和非常稳定的性能。硅包合物是一种众所周知的金属硅二元体系，其结构基于一种金属，表面覆盖Si20、si24、Si28。在本研究中，我们对硅富勒烯和基于它们的纳米结构的物理性质和稳定性进行了元素依赖。此外，我们预测了氢端化稳定的非金属封装硅簇。考察了多种金属元素和二元金属体系最稳定的结构和物理性质，从而对这些材料有了更深入的认识。例如，我们计算出Zr和Ti封装了两个硅胶16mers，作为一个伪分子。我们证实Zr封装的硅团簇可以相互连接，键长保持在2.52埃。最后，我们证明了金属封装的硅纳米线是稳定的。另一方面，钛硅团簇具有像范德华一样的周键，则团簇可以以团簇本身的性质存在。也就是说，这一结果意味着该簇可以用作自组装方法的材料。最后，我们证明了具有铁磁性的金属封装硅团簇作为纳米级磁记录材料的可行性。此外，我们还利用第一性原理计算研究了金属封装硅簇的电导特性。我们表明，这些材料可以很容易地控制从金属到半导体和半金属的金属元素。我们发现了在磁场中用作自旋电子材料的一个新的预期性质。

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.