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Prediction of Stable structure and properties for new silicon nanowire

新型硅纳米线稳定结构和性能的预测

基本信息

批准号：
15510086
负责人：
MARCEL Sluiter
金额：
$ 2.11万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2003
资助国家：
日本
起止时间：
2003 至 2004
项目状态：
已结题

项目摘要

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.

近年来，人们对金属包合物硅簇进行了许多实验和理论研究。这种情况是由钨封装的硅12引起的，它具有六方结构和非常稳定的性能，这是由图库巴大学的研究小组通过实验和理论方法获得的。作为一种金属-硅二元体系，硅包合物是众所周知的，其结构基于被Si20、Si 24、Si28覆盖的一种金属。在本研究中，我们对有机硅富勒烯和基于它们的结合的纳米结构的物理性质和稳定性进行了元素依赖性分析。此外，我们预测非金属封装的硅簇可以通过氢封端来稳定。我们考察了许多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了解。例如，我们计算了 Zr 和 Ti 封装的两个有机硅 16mers，作为伪分子。我们证实Zr封装的硅团簇可以彼此连接，键长保持在2.52埃。最后，我们证明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弱键，因此团簇可以以团簇自身的性质存在。即，该结果意味着该簇可以用作自组装方法的材料。最后，我们展示了具有铁磁特性的金属封装硅簇可以用作纳米级磁记录材料的可行性。此外，我们通过第一原理计算研究了金属封装硅簇的电导特性。我们表明，这些材料可以通过其金属元素轻松控制从金属到半导体和半金属。我们发现了一种新的预期特性，可用作磁性领域的自旋电子材料。